5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide

C47H52F3N11O8S2 — CID 168945835

IUPAC5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCn2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)n2)C(C)(C)C)cc1
InChIInChI=1S/C47H52F3N11O8S2/c1-25-40(70-24-53-25)29-8-6-27(7-9-29)22-52-44(65)34-21-32(62)23-61(34)45(66)41(47(3,4)5)55-37(63)17-19-60-18-16-36(58-60)54-43-38(42(51)64)39(56-57-43)30-12-15-33(59-71(67,68)46(49)50)35(20-30)69-26(2)28-10-13-31(48)14-11-28/h6-16,18,20,24,26,32,34,41,46,59,62H,17,19,21-23H2,1-5H3,(H2,51,64)(H,52,65)(H,55,63)(H2,54,56,57,58)/t26-,32+,34-,41+/m0/s1
InChIKeyVFNQRFVFBSLJHM-JCAPXZOGSA-N
MW1020.13 g/mol
LogP5.99
Rot. Bonds19

About 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide

5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 168945835) has the molecular formula C47H52F3N11O8S2 and a molecular weight of 1020.13 g/mol. Its IUPAC name is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide
PubChem CID168945835
Molecular FormulaC47H52F3N11O8S2
Molecular Weight1020.13 g/mol
Exact Mass1019.34
IUPAC Name5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCn2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)n2)C(C)(C)C)cc1
InChIInChI=1S/C47H52F3N11O8S2/c1-25-40(70-24-53-25)29-8-6-27(7-9-29)22-52-44(65)34-21-32(62)23-61(34)45(66)41(47(3,4)5)55-37(63)17-19-60-18-16-36(58-60)54-43-38(42(51)64)39(56-57-43)30-12-15-33(59-71(67,68)46(49)50)35(20-30)69-26(2)28-10-13-31(48)14-11-28/h6-16,18,20,24,26,32,34,41,46,59,62H,17,19,21-23H2,1-5H3,(H2,51,64)(H,52,65)(H,55,63)(H2,54,56,57,58)/t26-,32+,34-,41+/m0/s1
InChIKeyVFNQRFVFBSLJHM-JCAPXZOGSA-N
XLogP5.99
TPSA268.65 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001020.13
LogP ≤ 55.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide 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 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide (CID 168945835) is 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCn2ccc(Nc3n[nH]c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)c3C(N)=O)n2)C(C)(C)C)cc1.
What is the InChIKey of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is VFNQRFVFBSLJHM-JCAPXZOGSA-N. The full InChI is InChI=1S/C47H52F3N11O8S2/c1-25-40(70-24-53-25)29-8-6-27(7-9-29)22-52-44(65)34-21-32(62)23-61(34)45(66)41(47(3,4)5)55-37(63)17-19-60-18-16-36(58-60)54-43-38(42(51)64)39(56-57-43)30-12-15-33(59-71(67,68)46(49)50)35(20-30)69-26(2)28-10-13-31(48)14-11-28/h6-16,18,20,24,26,32,34,41,46,59,62H,17,19,21-23H2,1-5H3,(H2,51,64)(H,52,65)(H,55,63)(H2,54,56,57,58)/t26-,32+,34-,41+/m0/s1.
What are the key properties of 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide?
5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 1020.13 g/mol, XLogP of 5.99, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-3-[[1-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]pyrazol-3-yl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168945835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).