CID 158281102

C178H213ClF4N38O11S — CID 158281102

IUPAC(2-chlorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3,4-difluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-ethylsulfonyl-2-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[6-(hydroxymethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCCS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)N2CCCC[C@H]2C3=NN4C=C(C(=NC4=C3)N5CC[C@@H](C5)C)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC6=C(C=C5)N=CC=C6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C(=C(C=C5)F)F)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5OC6CCCC6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5Cl.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC(=N5)CO.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C=CC=N5)F
InChIInChI=1S/C29H37N5O2.C27H30N6O.C26H32FN5O3S.C25H29F2N5O.C24H28ClN5O.C24H30N6O2.C23H27FN6O/c1-20-14-16-32(18-20)28-21(2)19-34-27(30-28)17-24(31-34)25-12-7-8-15-33(25)29(35)23-11-5-6-13-26(23)36-22-9-3-4-10-22;1-18-10-13-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-7-3-4-12-32(24)27(34)21-8-9-22-20(14-21)6-5-11-28-22;1-4-36(34,35)19-8-9-21(27)20(13-19)26(33)31-11-6-5-7-23(31)22-14-24-28-25(18(3)16-32(24)29-22)30-12-10-17(2)15-30;1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(26)23(27)17(18)3;1-16-10-12-28(14-16)23-17(2)15-30-22(26-23)13-20(27-30)21-9-5-6-11-29(21)24(31)18-7-3-4-8-19(18)25;1-16-9-11-28(13-16)23-17(2)14-30-22(26-23)12-20(27-30)21-8-3-4-10-29(21)24(32)19-7-5-6-18(15-31)25-19;1-15-8-11-28(13-15)22-16(2)14-30-20(26-22)12-18(27-30)19-7-3-4-10-29(19)23(31)21-17(24)6-5-9-25-21/h5-6,11,13,17,19-20,22,25H,3-4,7-10,12,14-16,18H2,1-2H3;5-6,8-9,11,14-15,17-18,24H,3-4,7,10,12-13,16H2,1-2H3;8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3;7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7-8,13,15-16,21H,5-6,9-12,14H2,1-2H3;5-7,12,14,16,21,31H,3-4,8-11,13,15H2,1-2H3;5-6,9,12,14-15,19H,3-4,7-8,10-11,13H2,1-2H3/t20-,25-;18-,24-;17-,23-;15-,21-;2*16-,21-;15-,19-/m0000000/s1
InChIKeyGKFJIWLQUGMCPL-VOGUVOIHSA-N
MW3204.00 g/mol
LogP—
Rot. Bonds26

About CID 158281102

CID 158281102 (PubChem CID 158281102) has the molecular formula C178H213ClF4N38O11S and a molecular weight of 3204.00 g/mol. Its IUPAC name is (2-chlorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3,4-difluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-ethylsulfonyl-2-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[6-(hydroxymethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound NameCID 158281102
PubChem CID158281102
Molecular FormulaC178H213ClF4N38O11S
Molecular Weight3204.00 g/mol
Exact Mass3202.67
IUPAC Name(2-chlorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3,4-difluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-ethylsulfonyl-2-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[6-(hydroxymethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCCS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)N2CCCC[C@H]2C3=NN4C=C(C(=NC4=C3)N5CC[C@@H](C5)C)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC6=C(C=C5)N=CC=C6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C(=C(C=C5)F)F)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5OC6CCCC6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5Cl.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC(=N5)CO.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C=CC=N5)F
InChIInChI=1S/C29H37N5O2.C27H30N6O.C26H32FN5O3S.C25H29F2N5O.C24H28ClN5O.C24H30N6O2.C23H27FN6O/c1-20-14-16-32(18-20)28-21(2)19-34-27(30-28)17-24(31-34)25-12-7-8-15-33(25)29(35)23-11-5-6-13-26(23)36-22-9-3-4-10-22;1-18-10-13-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-7-3-4-12-32(24)27(34)21-8-9-22-20(14-21)6-5-11-28-22;1-4-36(34,35)19-8-9-21(27)20(13-19)26(33)31-11-6-5-7-23(31)22-14-24-28-25(18(3)16-32(24)29-22)30-12-10-17(2)15-30;1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(26)23(27)17(18)3;1-16-10-12-28(14-16)23-17(2)15-30-22(26-23)13-20(27-30)21-9-5-6-11-29(21)24(31)18-7-3-4-8-19(18)25;1-16-9-11-28(13-16)23-17(2)14-30-22(26-23)12-20(27-30)21-8-3-4-10-29(21)24(32)19-7-5-6-18(15-31)25-19;1-15-8-11-28(13-15)22-16(2)14-30-20(26-22)12-18(27-30)19-7-3-4-10-29(19)23(31)21-17(24)6-5-9-25-21/h5-6,11,13,17,19-20,22,25H,3-4,7-10,12,14-16,18H2,1-2H3;5-6,8-9,11,14-15,17-18,24H,3-4,7,10,12-13,16H2,1-2H3;8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3;7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7-8,13,15-16,21H,5-6,9-12,14H2,1-2H3;5-7,12,14,16,21,31H,3-4,8-11,13,15H2,1-2H3;5-6,9,12,14-15,19H,3-4,7-8,10-11,13H2,1-2H3/t20-,25-;18-,24-;17-,23-;15-,21-;2*16-,21-;15-,19-/m0000000/s1
InChIKeyGKFJIWLQUGMCPL-VOGUVOIHSA-N
XLogP—
TPSA487.00 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms233
Complexity5070

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003204.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Analyze CID 158281102 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158281102?
The IUPAC name of CID 158281102 (CID 158281102) is (2-chlorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2-cyclopentyloxyphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3,4-difluoro-2-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(5-ethylsulfonyl-2-fluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(3-fluoro-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[6-(hydroxymethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for CID 158281102?
The canonical SMILES for CID 158281102 is CCS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)N2CCCC[C@H]2C3=NN4C=C(C(=NC4=C3)N5CC[C@@H](C5)C)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC6=C(C=C5)N=CC=C6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C(=C(C=C5)F)F)C.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5OC6CCCC6.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC=C5Cl.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=CC=CC(=N5)CO.C[C@H]1CCN(C1)C2=NC3=CC(=NN3C=C2C)[C@@H]4CCCCN4C(=O)C5=C(C=CC=N5)F.
What is the InChIKey of CID 158281102?
The InChIKey is GKFJIWLQUGMCPL-VOGUVOIHSA-N. The full InChI is InChI=1S/C29H37N5O2.C27H30N6O.C26H32FN5O3S.C25H29F2N5O.C24H28ClN5O.C24H30N6O2.C23H27FN6O/c1-20-14-16-32(18-20)28-21(2)19-34-27(30-28)17-24(31-34)25-12-7-8-15-33(25)29(35)23-11-5-6-13-26(23)36-22-9-3-4-10-22;1-18-10-13-31(16-18)26-19(2)17-33-25(29-26)15-23(30-33)24-7-3-4-12-32(24)27(34)21-8-9-22-20(14-21)6-5-11-28-22;1-4-36(34,35)19-8-9-21(27)20(13-19)26(33)31-11-6-5-7-23(31)22-14-24-28-25(18(3)16-32(24)29-22)30-12-10-17(2)15-30;1-15-9-11-30(13-15)24-16(2)14-32-22(28-24)12-20(29-32)21-6-4-5-10-31(21)25(33)18-7-8-19(26)23(27)17(18)3;1-16-10-12-28(14-16)23-17(2)15-30-22(26-23)13-20(27-30)21-9-5-6-11-29(21)24(31)18-7-3-4-8-19(18)25;1-16-9-11-28(13-16)23-17(2)14-30-22(26-23)12-20(27-30)21-8-3-4-10-29(21)24(32)19-7-5-6-18(15-31)25-19;1-15-8-11-28(13-15)22-16(2)14-30-20(26-22)12-18(27-30)19-7-3-4-10-29(19)23(31)21-17(24)6-5-9-25-21/h5-6,11,13,17,19-20,22,25H,3-4,7-10,12,14-16,18H2,1-2H3;5-6,8-9,11,14-15,17-18,24H,3-4,7,10,12-13,16H2,1-2H3;8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3;7-8,12,14-15,21H,4-6,9-11,13H2,1-3H3;3-4,7-8,13,15-16,21H,5-6,9-12,14H2,1-2H3;5-7,12,14,16,21,31H,3-4,8-11,13,15H2,1-2H3;5-6,9,12,14-15,19H,3-4,7-8,10-11,13H2,1-2H3/t20-,25-;18-,24-;17-,23-;15-,21-;2*16-,21-;15-,19-/m0000000/s1.
What are the key properties of CID 158281102?
CID 158281102 has a molecular weight of 3204.00 g/mol, XLogP of not available, 26 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158281102 is sourced from PubChem (CID 158281102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).