4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide

C21H20Cl2FN5O — CID 118408901

IUPAC4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cnc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C21H20Cl2FN5O/c1-29-20(17(23)10-27-29)15-9-26-18(8-16(15)22)21(30)28-19-11-25-6-5-14(19)12-3-2-4-13(24)7-12/h2-4,7-10,14,19,25H,5-6,11H2,1H3,(H,28,30)/t14-,19+/m0/s1
InChIKeyNHALBWPFMSDPJO-IFXJQAMLSA-N
MW448.33 g/mol
LogP3.80
Rot. Bonds4

About 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide

4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide (PubChem CID 118408901) has the molecular formula C21H20Cl2FN5O and a molecular weight of 448.33 g/mol. Its IUPAC name is 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
PubChem CID118408901
Molecular FormulaC21H20Cl2FN5O
Molecular Weight448.33 g/mol
Exact Mass447.10
IUPAC Name4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
SMILESCn1ncc(Cl)c1-c1cnc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C21H20Cl2FN5O/c1-29-20(17(23)10-27-29)15-9-26-18(8-16(15)22)21(30)28-19-11-25-6-5-14(19)12-3-2-4-13(24)7-12/h2-4,7-10,14,19,25H,5-6,11H2,1H3,(H,28,30)/t14-,19+/m0/s1
InChIKeyNHALBWPFMSDPJO-IFXJQAMLSA-N
XLogP3.80
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 155534728
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 155567065
N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide
CID 129047674
5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide
CID 118408875
2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
N-[4-(3-fluorophenyl)piperidin-3-yl]-2-methylprop-2-enamide
CID 165440649
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
4-(1,5-dimethylpyrazol-4-yl)-3-(3-fluorophenyl)piperidine
CID 79596234
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164624412
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3R,4R)-4-(3-cyanophenyl)piperidin-3-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 137179104
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 155528489

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide (CID 118408901) is 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide is Cn1ncc(Cl)c1-c1cnc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl.
What is the InChIKey of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is NHALBWPFMSDPJO-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O/c1-29-20(17(23)10-27-29)15-9-26-18(8-16(15)22)21(30)28-19-11-25-6-5-14(19)12-3-2-4-13(24)7-12/h2-4,7-10,14,19,25H,5-6,11H2,1H3,(H,28,30)/t14-,19+/m0/s1.
What are the key properties of 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide?
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 448.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118408901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).