4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide

C32H39ClFN7O2 — CID 58770490

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C32H39ClFN7O2/c1-21(2)24-20-37-29(23-18-22(33)9-10-26(23)34)39-30(24)38-27-11-13-35-19-25(27)31(42)36-12-7-17-40-14-4-3-8-28(40)32(43)41-15-5-6-16-41/h9-11,13,18-21,28H,3-8,12,14-17H2,1-2H3,(H,36,42)(H,35,37,38,39)/t28-/m0/s1
InChIKeyOSYVRHUZEVYGEI-NDEPHWFRSA-N
MW608.16 g/mol
LogP5.79
Rot. Bonds10

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 58770490) has the molecular formula C32H39ClFN7O2 and a molecular weight of 608.16 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID58770490
Molecular FormulaC32H39ClFN7O2
Molecular Weight608.16 g/mol
Exact Mass607.28
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C32H39ClFN7O2/c1-21(2)24-20-37-29(23-18-22(33)9-10-26(23)34)39-30(24)38-27-11-13-35-19-25(27)31(42)36-12-7-17-40-14-4-3-8-28(40)32(43)41-15-5-6-16-41/h9-11,13,18-21,28H,3-8,12,14-17H2,1-2H3,(H,36,42)(H,35,37,38,39)/t28-/m0/s1
InChIKeyOSYVRHUZEVYGEI-NDEPHWFRSA-N
XLogP5.79
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.16
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Elbimilast
CID 9803446
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26n
CID 5329242
(S)-5-chloro-6-(4-(1-(4-chloro-2-fluorobenzyl)piperidin-4-yl)-3-ethylpiperazin-1-yl)-N-ethylnicotinamide
CID 11569938
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
4-[[2-(5-Chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11524054
3-Pyridinecarboxamide, 4-[[2-(5-chloro-2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-methyl-
CID 11855958
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 72711958
4-[[2-(5-chloro-2-fluoro-phenyl)-5-methoxy-pyrimidin-4-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 11951498
Tert-butyl 4-[[4-[[2-(5-chloro-2-fluoro-phenyl)-5-methoxy-pyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]piperidine-1-carboxylate
CID 11951499
4-[[2-(5-chloro-2-fluoro-phenyl)-5-methoxy-pyrimidin-4-yl]amino]-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 11951501
4-[[2-(5-chloro-2-fluoro-phenyl)-5-methoxy-pyrimidin-4-yl]amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
CID 11951502

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide (CID 58770490) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCCN1CCCC[C@H]1C(=O)N1CCCC1.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is OSYVRHUZEVYGEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39ClFN7O2/c1-21(2)24-20-37-29(23-18-22(33)9-10-26(23)34)39-30(24)38-27-11-13-35-19-25(27)31(42)36-12-7-17-40-14-4-3-8-28(40)32(43)41-15-5-6-16-41/h9-11,13,18-21,28H,3-8,12,14-17H2,1-2H3,(H,36,42)(H,35,37,38,39)/t28-/m0/s1.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 608.16 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 58770490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).