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

C48H56F2N10O5S — CID 162747617

IUPAC(2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2C[C@@H]2C(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C48H56F2N10O5S/c1-27(30-6-8-32(9-7-30)41-28(2)53-26-66-41)54-44(63)37-21-34(61)24-60(37)46(65)42(47(3,4)5)57-43(62)35-22-36(35)45(64)58-15-11-31(12-16-58)33-19-39(55-38-18-29(23-51)10-14-52-38)56-40(20-33)59-17-13-48(49,50)25-59/h6-10,14,18-20,26-27,31,34-37,42,61H,11-13,15-17,21-22,24-25H2,1-5H3,(H,54,63)(H,57,62)(H,52,55,56)/t27-,34+,35-,36-,37-,42+/m0/s1
InChIKeyLOBATUTVYCCNRJ-PTKFGBDDSA-N
MW923.10 g/mol
LogP6.08
Rot. Bonds12

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

(2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162747617) has the molecular formula C48H56F2N10O5S and a molecular weight of 923.10 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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(2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162747617
Molecular FormulaC48H56F2N10O5S
Molecular Weight923.10 g/mol
Exact Mass922.41
IUPAC Name(2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2C[C@@H]2C(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C48H56F2N10O5S/c1-27(30-6-8-32(9-7-30)41-28(2)53-26-66-41)54-44(63)37-21-34(61)24-60(37)46(65)42(47(3,4)5)57-43(62)35-22-36(35)45(64)58-15-11-31(12-16-58)33-19-39(55-38-18-29(23-51)10-14-52-38)56-40(20-33)59-17-13-48(49,50)25-59/h6-10,14,18-20,26-27,31,34-37,42,61H,11-13,15-17,21-22,24-25H2,1-5H3,(H,54,63)(H,57,62)(H,52,55,56)/t27-,34+,35-,36-,37-,42+/m0/s1
InChIKeyLOBATUTVYCCNRJ-PTKFGBDDSA-N
XLogP6.08
TPSA196.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.10
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162747617) is (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2C[C@@H]2C(=O)N2CCC(c3cc(Nc4cc(C#N)ccn4)nc(N4CCC(F)(F)C4)c3)CC2)C(C)(C)C)cc1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 LOBATUTVYCCNRJ-PTKFGBDDSA-N. The full InChI is InChI=1S/C48H56F2N10O5S/c1-27(30-6-8-32(9-7-30)41-28(2)53-26-66-41)54-44(63)37-21-34(61)24-60(37)46(65)42(47(3,4)5)57-43(62)35-22-36(35)45(64)58-15-11-31(12-16-58)33-19-39(55-38-18-29(23-51)10-14-52-38)56-40(20-33)59-17-13-48(49,50)25-59/h6-10,14,18-20,26-27,31,34-37,42,61H,11-13,15-17,21-22,24-25H2,1-5H3,(H,54,63)(H,57,62)(H,52,55,56)/t27-,34+,35-,36-,37-,42+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 923.10 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[[(1S,2S)-2-[4-[2-[(4-cyano-2-pyridinyl)amino]-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carbonyl]cyclopropanecarbonyl]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 162747617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).