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

C26H24F2N6O2S — CID 154695018

IUPACN-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C26H24F2N6O2S/c1-16(35)30-20-8-12-34(22-5-4-18(27)13-19(22)28)24(20)21-15-37-26(31-21)32-25(36)23-3-2-11-33(23)14-17-6-9-29-10-7-17/h2-7,9-11,13,15,20,24H,8,12,14H2,1H3,(H,30,35)(H,31,32,36)/t20-,24-/m1/s1
InChIKeyZLZPPYQZTQMBDO-HYBUGGRVSA-N
MW522.58 g/mol
LogP4.37
Rot. Bonds7

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

N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695018) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[4-[(2R,3R)-3-acetamido-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-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID154695018
Molecular FormulaC26H24F2N6O2S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC NameN-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C26H24F2N6O2S/c1-16(35)30-20-8-12-34(22-5-4-18(27)13-19(22)28)24(20)21-15-37-26(31-21)32-25(36)23-3-2-11-33(23)14-17-6-9-29-10-7-17/h2-7,9-11,13,15,20,24H,8,12,14H2,1H3,(H,30,35)(H,31,32,36)/t20-,24-/m1/s1
InChIKeyZLZPPYQZTQMBDO-HYBUGGRVSA-N
XLogP4.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(2R,3R)-3-acetamido-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-acetamido-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-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695018) is N-[4-[(2R,3R)-3-acetamido-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-acetamido-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-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(=O)N[C@@H]1CCN(c2ccc(F)cc2F)[C@H]1c1csc(NC(=O)c2cccn2Cc2ccncc2)n1.
What is the InChIKey of N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is ZLZPPYQZTQMBDO-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-16(35)30-20-8-12-34(22-5-4-18(27)13-19(22)28)24(20)21-15-37-26(31-21)32-25(36)23-3-2-11-33(23)14-17-6-9-29-10-7-17/h2-7,9-11,13,15,20,24H,8,12,14H2,1H3,(H,30,35)(H,31,32,36)/t20-,24-/m1/s1.
What are the key properties of N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,3R)-3-acetamido-1-(2,4-difluorophenyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).