N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C27H26F2N6O2S — CID 154695457

IUPACN-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C27H26F2N6O2S/c1-17(36)33(2)23-9-13-35(22-6-5-19(28)14-20(22)29)25(23)21-16-38-27(31-21)32-26(37)24-4-3-12-34(24)15-18-7-10-30-11-8-18/h3-8,10-12,14,16,23,25H,9,13,15H2,1-2H3,(H,31,32,37)/t23-,25+/m1/s1
InChIKeyKRFFZFBTXICFQT-NOZRDPDXSA-N
MW536.61 g/mol
LogP4.72
Rot. Bonds7

About N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695457) has the molecular formula C27H26F2N6O2S and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695457
Molecular FormulaC27H26F2N6O2S
Molecular Weight536.61 g/mol
Exact Mass536.18
IUPAC NameN-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(=O)N(C)[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C27H26F2N6O2S/c1-17(36)33(2)23-9-13-35(22-6-5-19(28)14-20(22)29)25(23)21-16-38-27(31-21)32-26(37)24-4-3-12-34(24)15-18-7-10-30-11-8-18/h3-8,10-12,14,16,23,25H,9,13,15H2,1-2H3,(H,31,32,37)/t23-,25+/m1/s1
InChIKeyKRFFZFBTXICFQT-NOZRDPDXSA-N
XLogP4.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695457) is N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(=O)N(C)[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1.
What is the InChIKey of N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is KRFFZFBTXICFQT-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H26F2N6O2S/c1-17(36)33(2)23-9-13-35(22-6-5-19(28)14-20(22)29)25(23)21-16-38-27(31-21)32-26(37)24-4-3-12-34(24)15-18-7-10-30-11-8-18/h3-8,10-12,14,16,23,25H,9,13,15H2,1-2H3,(H,31,32,37)/t23-,25+/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-[acetyl(methyl)amino]-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).