(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C49H60F2N10O5S — CID 162747613

IUPAC(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2CC(C(O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C49H60F2N10O5S/c1-28(31-6-8-33(9-7-31)42-29(2)54-27-67-42)55-45(64)38-23-37(62)25-61(38)47(66)43(48(3,4)5)58-44(63)35-19-36(20-35)46(65)59-15-11-32(12-16-59)34-21-40(56-39-18-30(24-52)10-14-53-39)57-41(22-34)60-17-13-49(50,51)26-60/h6-10,14,18,21-22,27-28,32,35-38,43,46,62,65H,11-13,15-17,19-20,23,25-26H2,1-5H3,(H,55,64)(H,58,63)(H,53,56,57)/t28-,35?,36?,37+,38?,43-,46?/m0/s1
InChIKeyKUVBCMGEVJFIRT-MOYHWLIYSA-N
MW939.15 g/mol
LogP6.26
Rot. Bonds13

About (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747613) has the molecular formula C49H60F2N10O5S and a molecular weight of 939.15 g/mol. Its IUPAC name is (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162747613
Molecular FormulaC49H60F2N10O5S
Molecular Weight939.15 g/mol
Exact Mass938.44
IUPAC Name(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2CC(C(O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1
InChIInChI=1S/C49H60F2N10O5S/c1-28(31-6-8-33(9-7-31)42-29(2)54-27-67-42)55-45(64)38-23-37(62)25-61(38)47(66)43(48(3,4)5)58-44(63)35-19-36(20-35)46(65)59-15-11-32(12-16-59)34-21-40(56-39-18-30(24-52)10-14-53-39)57-41(22-34)60-17-13-49(50,51)26-60/h6-10,14,18,21-22,27-28,32,35-38,43,46,62,65H,11-13,15-17,19-20,23,25-26H2,1-5H3,(H,55,64)(H,58,63)(H,53,56,57)/t28-,35?,36?,37+,38?,43-,46?/m0/s1
InChIKeyKUVBCMGEVJFIRT-MOYHWLIYSA-N
XLogP6.26
TPSA199.94 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.15
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747613) is (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2CC(C(O)N3CCC(c4cc(Nc5cc(C#N)ccn5)nc(N5CCC(F)(F)C5)c4)CC3)C2)C(C)(C)C)cc1.
What is the InChIKey of (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is KUVBCMGEVJFIRT-MOYHWLIYSA-N. The full InChI is InChI=1S/C49H60F2N10O5S/c1-28(31-6-8-33(9-7-31)42-29(2)54-27-67-42)55-45(64)38-23-37(62)25-61(38)47(66)43(48(3,4)5)58-44(63)35-19-36(20-35)46(65)59-15-11-32(12-16-59)34-21-40(56-39-18-30(24-52)10-14-53-39)57-41(22-34)60-17-13-49(50,51)26-60/h6-10,14,18,21-22,27-28,32,35-38,43,46,62,65H,11-13,15-17,19-20,23,25-26H2,1-5H3,(H,55,64)(H,58,63)(H,53,56,57)/t28-,35?,36?,37+,38?,43-,46?/m0/s1.
What are the key properties of (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 939.15 g/mol, XLogP of 6.26, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(2R)-2-[[3-[[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidin-1-yl]-hydroxymethyl]cyclobutanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162747613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).