CID 158697524

C235H330Cl9F14N33O38S7 — CID 158697524

IUPAC—
SMILESCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(C(C)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C(O)S(N)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@@H]2CC[C@@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@H]2CC[C@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.N=S(=O)=O.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/2C27H37ClF2N4O3.C27H36ClF2N3O3.C26H38ClF2N5O5S.C26H37ClF2N4O5S.2C26H36ClF2N3O2.C25H36ClN3O3.C25H36ClN3O2.HNO2S.4O2S/c2*1-7-34-24(20-11-9-18(13-27(4,5)6)12-21(20)37-26(29)30)22(28)23(32-34)25(36)31-14-19-10-8-16(2)15-33(19)17(3)35;1-6-33-24(20-12-9-18(14-27(3,4)5)13-21(20)36-26(29)30)22(28)23(32-33)25(35)31-15-17-7-10-19(11-8-17)16(2)34;1-5-34-23(19-11-8-17(13-26(2,3)4)12-20(19)39-25(28)29)21(27)22(32-34)24(35)30-14-16-6-9-18(10-7-16)31-15-40(37,38)33-36;1-5-33-22(18-11-8-16(13-26(2,3)4)12-19(18)38-25(28)29)20(27)21(32-33)23(34)31-14-15-6-9-17(10-7-15)24(35)39(30,36)37;2*1-6-32-23(19-12-11-18(14-26(3,4)5)13-20(19)34-25(28)29)21(27)22(31-32)24(33)30-15-17-9-7-16(2)8-10-17;1-6-29-23(19-8-7-18(13-16(2)3)14-20(19)32-5)21(26)22(28-29)24(30)27-15-25(31)11-9-17(4)10-12-25;1-6-29-24(20-12-11-19(13-16(2)3)14-21(20)31-5)22(26)23(28-29)25(30)27-15-18-9-7-17(4)8-10-18;1-4(2)3;4*1-3-2/h2*9,11-12,16,19,26H,7-8,10,13-15H2,1-6H3,(H,31,36);9,12-13,17,19,26H,6-8,10-11,14-15H2,1-5H3,(H,31,35);8,11-12,16,18,25,31,33,36H,5-7,9-10,13-15H2,1-4H3,(H,30,35);8,11-12,15,17,24-25,35H,5-7,9-10,13-14H2,1-4H3,(H,31,34)(H2,30,36,37);2*11-13,16-17,25H,6-10,14-15H2,1-5H3,(H,30,33);7-8,14,16-17,31H,6,9-13,15H2,1-5H3,(H,27,30);11-12,14,16-18H,6-10,13,15H2,1-5H3,(H,27,30);1H;;;;/t2*16-,19+;;;;;;;;;;;;/m10............/s1
InChIKeyIHDDRFAYAGKMMS-HJLRHPDKSA-N
MW5034.94 g/mol
LogP49.21
Rot. Bonds79

About CID 158697524

CID 158697524 (PubChem CID 158697524) has the molecular formula C235H330Cl9F14N33O38S7 and a molecular weight of 5034.94 g/mol.

Molecular Properties

Compound NameCID 158697524
PubChem CID158697524
Molecular FormulaC235H330Cl9F14N33O38S7
Molecular Weight5034.94 g/mol
Exact Mass5026.99
IUPAC Name—
SMILESCCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(C(C)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C(O)S(N)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@@H]2CC[C@@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@H]2CC[C@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.N=S(=O)=O.O=S=O.O=S=O.O=S=O.O=S=O
InChIInChI=1S/2C27H37ClF2N4O3.C27H36ClF2N3O3.C26H38ClF2N5O5S.C26H37ClF2N4O5S.2C26H36ClF2N3O2.C25H36ClN3O3.C25H36ClN3O2.HNO2S.4O2S/c2*1-7-34-24(20-11-9-18(13-27(4,5)6)12-21(20)37-26(29)30)22(28)23(32-34)25(36)31-14-19-10-8-16(2)15-33(19)17(3)35;1-6-33-24(20-12-9-18(14-27(3,4)5)13-21(20)36-26(29)30)22(28)23(32-33)25(35)31-15-17-7-10-19(11-8-17)16(2)34;1-5-34-23(19-11-8-17(13-26(2,3)4)12-20(19)39-25(28)29)21(27)22(32-34)24(35)30-14-16-6-9-18(10-7-16)31-15-40(37,38)33-36;1-5-33-22(18-11-8-16(13-26(2,3)4)12-19(18)38-25(28)29)20(27)21(32-33)23(34)31-14-15-6-9-17(10-7-15)24(35)39(30,36)37;2*1-6-32-23(19-12-11-18(14-26(3,4)5)13-20(19)34-25(28)29)21(27)22(31-32)24(33)30-15-17-9-7-16(2)8-10-17;1-6-29-23(19-8-7-18(13-16(2)3)14-20(19)32-5)21(26)22(28-29)24(30)27-15-25(31)11-9-17(4)10-12-25;1-6-29-24(20-12-11-19(13-16(2)3)14-21(20)31-5)22(26)23(28-29)25(30)27-15-18-9-7-17(4)8-10-18;1-4(2)3;4*1-3-2/h2*9,11-12,16,19,26H,7-8,10,13-15H2,1-6H3,(H,31,36);9,12-13,17,19,26H,6-8,10-11,14-15H2,1-5H3,(H,31,35);8,11-12,16,18,25,31,33,36H,5-7,9-10,13-15H2,1-4H3,(H,30,35);8,11-12,15,17,24-25,35H,5-7,9-10,13-14H2,1-4H3,(H,31,34)(H2,30,36,37);2*11-13,16-17,25H,6-10,14-15H2,1-5H3,(H,30,33);7-8,14,16-17,31H,6,9-13,15H2,1-5H3,(H,27,30);11-12,14,16-18H,6-10,13,15H2,1-5H3,(H,27,30);1H;;;;/t2*16-,19+;;;;;;;;;;;;/m10............/s1
InChIKeyIHDDRFAYAGKMMS-HJLRHPDKSA-N
XLogP49.21
TPSA936.64 Ų
H-Bond Donors16
H-Bond Acceptors58
Rotatable Bonds79
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005034.94
LogP ≤ 549.21
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1058

Analyze CID 158697524 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(1-cyano-4-methylcyclohexyl)methyl]-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[2-(difluoromethoxy)-4-(2-methylpropyl)phenyl]-N-[[(1R,2R,4R)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[2-(difluoromethoxy)-4-(2-methylpropyl)phenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[2-(difluoromethoxy)-4-(2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;1,4-diethyl-5-[2-methoxy-4-(propan-2-ylamino)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;1-ethyl-5-[2-methoxy-4-(propan-2-ylamino)phenyl]-N-[(4-methylcyclohexyl)methyl]-4-propan-2-ylpyrazole-3-carboxamide;octakis(sulfur dioxide)
CID 158021040
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;sulfur dioxide
CID 158708472
N-[[(2R,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 158294158
N-[[(2S,5R)-1-bromo-5-methylpiperidin-2-yl]methyl]-4-chloro-5-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-1-ethylpyrazole-3-carboxamide
CID 159641376
N-[(1-amino-4-methylcyclohexyl)methyl]-4-chloro-1-ethyl-5-[2-methoxy-4-(2-methylpropyl)phenyl]pyrazole-3-carboxamide;4-chloro-1-(2-cyanoethyl)-5-[2-methoxy-4-(propan-2-ylamino)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-5-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-5-[4-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-(2-methoxy-4-propylphenyl)pyrazole-3-carboxamide;4-cyano-1-ethyl-5-[2-methoxy-4-(2-methylpropyl)phenyl]-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-cyano-1-ethyl-5-(2-methoxy-4-propylphenyl)-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;heptakis(sulfur dioxide)
CID 160993041
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 158708473
4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1R,2R,4R)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;4-chloro-5-[6-(2,2-dimethylpropoxy)-4-methoxy-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methylpyrazole-3-carboxamide;5-[4-(difluoromethoxy)-6-(2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-4-methyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide;heptakis(sulfur dioxide)
CID 159297533
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethyl-N-[(4-sulfamoylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287639
4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287600
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R)-1,2-dihydroxy-4-methylsulfonylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide
CID 146287555
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(1,2-dihydroxy-4-methylsulfonylcyclohexyl)methyl]-1-ethylpyrazole-3-carboxamide
CID 146287494
4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[[(1R,2R,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 159004151

Frequently Asked Questions

What is the IUPAC name of CID 158697524?
The IUPAC name of CID 158697524 (CID 158697524) is not available.
What is the SMILES notation for CID 158697524?
The canonical SMILES for CID 158697524 is CCn1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(C(C)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C(O)S(N)(=O)=O)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NCC2CCC(C)CC2)c(Cl)c1-c1ccc(CC(C)C)cc1OC.CCn1nc(C(=O)NCC2CCC(NCS(=O)(=O)NO)CC2)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@@H]2CC[C@@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.CCn1nc(C(=O)NC[C@H]2CC[C@H](C)CN2C(C)=O)c(Cl)c1-c1ccc(CC(C)(C)C)cc1OC(F)F.N=S(=O)=O.O=S=O.O=S=O.O=S=O.O=S=O.
What is the InChIKey of CID 158697524?
The InChIKey is IHDDRFAYAGKMMS-HJLRHPDKSA-N. The full InChI is InChI=1S/2C27H37ClF2N4O3.C27H36ClF2N3O3.C26H38ClF2N5O5S.C26H37ClF2N4O5S.2C26H36ClF2N3O2.C25H36ClN3O3.C25H36ClN3O2.HNO2S.4O2S/c2*1-7-34-24(20-11-9-18(13-27(4,5)6)12-21(20)37-26(29)30)22(28)23(32-34)25(36)31-14-19-10-8-16(2)15-33(19)17(3)35;1-6-33-24(20-12-9-18(14-27(3,4)5)13-21(20)36-26(29)30)22(28)23(32-33)25(35)31-15-17-7-10-19(11-8-17)16(2)34;1-5-34-23(19-11-8-17(13-26(2,3)4)12-20(19)39-25(28)29)21(27)22(32-34)24(35)30-14-16-6-9-18(10-7-16)31-15-40(37,38)33-36;1-5-33-22(18-11-8-16(13-26(2,3)4)12-19(18)38-25(28)29)20(27)21(32-33)23(34)31-14-15-6-9-17(10-7-15)24(35)39(30,36)37;2*1-6-32-23(19-12-11-18(14-26(3,4)5)13-20(19)34-25(28)29)21(27)22(31-32)24(33)30-15-17-9-7-16(2)8-10-17;1-6-29-23(19-8-7-18(13-16(2)3)14-20(19)32-5)21(26)22(28-29)24(30)27-15-25(31)11-9-17(4)10-12-25;1-6-29-24(20-12-11-19(13-16(2)3)14-21(20)31-5)22(26)23(28-29)25(30)27-15-18-9-7-17(4)8-10-18;1-4(2)3;4*1-3-2/h2*9,11-12,16,19,26H,7-8,10,13-15H2,1-6H3,(H,31,36);9,12-13,17,19,26H,6-8,10-11,14-15H2,1-5H3,(H,31,35);8,11-12,16,18,25,31,33,36H,5-7,9-10,13-15H2,1-4H3,(H,30,35);8,11-12,15,17,24-25,35H,5-7,9-10,13-14H2,1-4H3,(H,31,34)(H2,30,36,37);2*11-13,16-17,25H,6-10,14-15H2,1-5H3,(H,30,33);7-8,14,16-17,31H,6,9-13,15H2,1-5H3,(H,27,30);11-12,14,16-18H,6-10,13,15H2,1-5H3,(H,27,30);1H;;;;/t2*16-,19+;;;;;;;;;;;;/m10............/s1.
What are the key properties of CID 158697524?
CID 158697524 has a molecular weight of 5034.94 g/mol, XLogP of 49.21, 79 rotatable bonds, 16 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158697524 is sourced from PubChem (CID 158697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).