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

C32H35FN6O2S — CID 162743746

IUPACN-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Cc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H35FN6O2S/c1-22(40)37-16-11-24(12-17-37)18-23-6-8-26(9-7-23)39-15-3-4-28(39)27-21-42-32(35-27)36-31(41)29-5-2-14-38(29)20-25-10-13-34-30(33)19-25/h2,5-10,13-14,19,21,24,28H,3-4,11-12,15-18,20H2,1H3,(H,35,36,41)/t28-/m1/s1
InChIKeyGVFZNEOHHMCDHJ-MUUNZHRXSA-N
MW586.74 g/mol
LogP5.92
Rot. Bonds8

About N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743746) has the molecular formula C32H35FN6O2S and a molecular weight of 586.74 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID162743746
Molecular FormulaC32H35FN6O2S
Molecular Weight586.74 g/mol
Exact Mass586.25
IUPAC NameN-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Cc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H35FN6O2S/c1-22(40)37-16-11-24(12-17-37)18-23-6-8-26(9-7-23)39-15-3-4-28(39)27-21-42-32(35-27)36-31(41)29-5-2-14-38(29)20-25-10-13-34-30(33)19-25/h2,5-10,13-14,19,21,24,28H,3-4,11-12,15-18,20H2,1H3,(H,35,36,41)/t28-/m1/s1
InChIKeyGVFZNEOHHMCDHJ-MUUNZHRXSA-N
XLogP5.92
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-fluorophenyl)-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862157
4-acetamido-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2460890
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 23729591
2-[[4-[[4-[[amino-(3-fluorophenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 145973581
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 84973057
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 84973067
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 2092860
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23729901
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[1-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 44436055
2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-N-[1-(2-methylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44454679
phenyl-[(1S,5R)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862156
(3,5-difluorophenyl)-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862158

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743746) is N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]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)methyl]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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CC(=O)N1CCC(Cc2ccc(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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is GVFZNEOHHMCDHJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35FN6O2S/c1-22(40)37-16-11-24(12-17-37)18-23-6-8-26(9-7-23)39-15-3-4-28(39)27-21-42-32(35-27)36-31(41)29-5-2-14-38(29)20-25-10-13-34-30(33)19-25/h2,5-10,13-14,19,21,24,28H,3-4,11-12,15-18,20H2,1H3,(H,35,36,41)/t28-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]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)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 586.74 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).