N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

C31H34FN7O2S — CID 162743550

IUPACN-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Nc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C31H34FN7O2S/c1-21(40)37-16-11-24(12-17-37)34-23-6-8-25(9-7-23)39-15-3-4-27(39)26-20-42-31(35-26)36-30(41)28-5-2-14-38(28)19-22-10-13-33-29(32)18-22/h2,5-10,13-14,18,20,24,27,34H,3-4,11-12,15-17,19H2,1H3,(H,35,36,41)/t27-/m1/s1
InChIKeyURPOANWBGUECNJ-HHHXNRCGSA-N
MW587.73 g/mol
LogP5.54
Rot. Bonds8

About N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide

N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743550) has the molecular formula C31H34FN7O2S and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID162743550
Molecular FormulaC31H34FN7O2S
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC NameN-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Nc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C31H34FN7O2S/c1-21(40)37-16-11-24(12-17-37)34-23-6-8-25(9-7-23)39-15-3-4-27(39)26-20-42-31(35-26)36-30(41)28-5-2-14-38(28)19-22-10-13-33-29(32)18-22/h2,5-10,13-14,18,20,24,27,34H,3-4,11-12,15-17,19H2,1H3,(H,35,36,41)/t27-/m1/s1
InChIKeyURPOANWBGUECNJ-HHHXNRCGSA-N
XLogP5.54
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743550) is N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CC(=O)N1CCC(Nc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1.
What is the InChIKey of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is URPOANWBGUECNJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34FN7O2S/c1-21(40)37-16-11-24(12-17-37)34-23-6-8-25(9-7-23)39-15-3-4-27(39)26-20-42-31(35-26)36-30(41)28-5-2-14-38(28)19-22-10-13-33-29(32)18-22/h2,5-10,13-14,18,20,24,27,34H,3-4,11-12,15-17,19H2,1H3,(H,35,36,41)/t27-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 587.73 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)amino]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).