3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide

C22H21ClF2N6O3 — CID 15947256

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C22H21ClF2N6O3/c23-15-8-17(25)16(24)7-14(15)21(33)28-19-9-18(29-30-19)22(34)27-11-12-1-2-20(26-10-12)31-5-3-13(32)4-6-31/h1-2,7-10,13,32H,3-6,11H2,(H,27,34)(H2,28,29,30,33)
InChIKeyILVSITVOIQPTLH-UHFFFAOYSA-N
MW490.90 g/mol
LogP2.88
Rot. Bonds6

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15947256) has the molecular formula C22H21ClF2N6O3 and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID15947256
Molecular FormulaC22H21ClF2N6O3
Molecular Weight490.90 g/mol
Exact Mass490.13
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C22H21ClF2N6O3/c23-15-8-17(25)16(24)7-14(15)21(33)28-19-9-18(29-30-19)22(34)27-11-12-1-2-20(26-10-12)31-5-3-13(32)4-6-31/h1-2,7-10,13,32H,3-6,11H2,(H,27,34)(H2,28,29,30,33)
InChIKeyILVSITVOIQPTLH-UHFFFAOYSA-N
XLogP2.88
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810356
CID 87764208
CID 87764208
1-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]piperidine-4-carboxylic acid
CID 90850846
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810240
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-1H-pyrazole-5-carboxamide
CID 15948590
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-[1-(dimethylamino)ethylideneamino]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 58810283
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2-methoxy-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 58810334
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24953181

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide (CID 15947256) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1ccc(N2CCC(O)CC2)nc1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ILVSITVOIQPTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O3/c23-15-8-17(25)16(24)7-14(15)21(33)28-19-9-18(29-30-19)22(34)27-11-12-1-2-20(26-10-12)31-5-3-13(32)4-6-31/h1-2,7-10,13,32H,3-6,11H2,(H,27,34)(H2,28,29,30,33).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 490.90 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).