1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

C21H21ClFN5O — CID 118408127

IUPAC1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2)cn1
InChIInChI=1S/C21H21ClFN5O/c1-27-13-16(10-26-27)14-2-4-15(5-3-14)17-11-25-12-18(22)19(17)28-8-6-21(23,7-9-28)20(24)29/h2-5,10-13H,6-9H2,1H3,(H2,24,29)
InChIKeyCCAOGZOYRXFJSJ-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.60
Rot. Bonds4

About 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide

1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 118408127) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
PubChem CID118408127
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
SMILESCn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2)cn1
InChIInChI=1S/C21H21ClFN5O/c1-27-13-16(10-26-27)14-2-4-15(5-3-14)17-11-25-12-18(22)19(17)28-8-6-21(23,7-9-28)20(24)29/h2-5,10-13H,6-9H2,1H3,(H2,24,29)
InChIKeyCCAOGZOYRXFJSJ-UHFFFAOYSA-N
XLogP3.60
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cct251545
CID 77050682
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118394955
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22037230
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
1-(3-chloro-5-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275876
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(3-pyridinylmethyl)-1H-pyrazol-4-yl]acetamide
CID 46887252
8-[2-Amino-3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222191
8-[2-Amino-3-chloro-5-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 74222788
9-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 118395000
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 118395090

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide (CID 118408127) is 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC(F)(C(N)=O)CC3)cc2)cn1.
What is the InChIKey of 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
The InChIKey is CCAOGZOYRXFJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-27-13-16(10-26-27)14-2-4-15(5-3-14)17-11-25-12-18(22)19(17)28-8-6-21(23,7-9-28)20(24)29/h2-5,10-13H,6-9H2,1H3,(H2,24,29).
What are the key properties of 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide?
1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 118408127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).