N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide

C22H27Cl2N5O — CID 129047674

IUPACN-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CNCC[C@@H]2C2=CCCC(Cl)C2)ncc1-c1c(Cl)cnn1C
InChIInChI=1S/C22H27Cl2N5O/c1-13-8-19(26-10-17(13)21-18(24)11-27-29(21)2)22(30)28-20-12-25-7-6-16(20)14-4-3-5-15(23)9-14/h4,8,10-11,15-16,20,25H,3,5-7,9,12H2,1-2H3,(H,28,30)/t15?,16-,20+/m1/s1
InChIKeyICOBMSLERPPZRY-ZHXBYJNYSA-N
MW448.40 g/mol
LogP3.87
Rot. Bonds4

About N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide

N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide (PubChem CID 129047674) has the molecular formula C22H27Cl2N5O and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide
PubChem CID129047674
Molecular FormulaC22H27Cl2N5O
Molecular Weight448.40 g/mol
Exact Mass447.16
IUPAC NameN-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CNCC[C@@H]2C2=CCCC(Cl)C2)ncc1-c1c(Cl)cnn1C
InChIInChI=1S/C22H27Cl2N5O/c1-13-8-19(26-10-17(13)21-18(24)11-27-29(21)2)22(30)28-20-12-25-7-6-16(20)14-4-3-5-15(23)9-14/h4,8,10-11,15-16,20,25H,3,5-7,9,12H2,1-2H3,(H,28,30)/t15?,16-,20+/m1/s1
InChIKeyICOBMSLERPPZRY-ZHXBYJNYSA-N
XLogP3.87
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 118408901
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-chloro-1-methylpyrazol-5-yl)-5-ethyl-N-[(3R)-4-(3-fluorocyclopentyl)piperidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 129047706
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
5-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 155528489
4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 155567065
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-methyl-N-(3-methylpiperidin-4-yl)pyrazine-2-carboxamide;dihydrochloride
CID 120557503
5-(4-bromo-1-methylpyrazol-5-yl)-6-methyl-N-[(3R,4R)-4-piperidin-3-ylpiperidin-3-yl]pyridine-2-carboxamide
CID 118408835

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide?
The IUPAC name of N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide (CID 129047674) is N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)N[C@H]2CNCC[C@@H]2C2=CCCC(Cl)C2)ncc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide?
The InChIKey is ICOBMSLERPPZRY-ZHXBYJNYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O/c1-13-8-19(26-10-17(13)21-18(24)11-27-29(21)2)22(30)28-20-12-25-7-6-16(20)14-4-3-5-15(23)9-14/h4,8,10-11,15-16,20,25H,3,5-7,9,12H2,1-2H3,(H,28,30)/t15?,16-,20+/m1/s1.
What are the key properties of N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide?
N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-(5-chlorocyclohexen-1-yl)piperidin-3-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 129047674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).