(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

C16H16ClFN6O — CID 99931811

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)c1Cl
InChIInChI=1S/C16H16ClFN6O/c17-12-13(22-23-14(12)19)16(25)24-6-2-1-3-11(24)15-20-9-5-4-8(18)7-10(9)21-15/h4-5,7,11H,1-3,6H2,(H,20,21)(H3,19,22,23)/t11-/m0/s1
InChIKeyYEGGSXWKURIRRW-NSHDSACASA-N
MW362.80 g/mol
LogP3.03
Rot. Bonds2

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (PubChem CID 99931811) has the molecular formula C16H16ClFN6O and a molecular weight of 362.80 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
PubChem CID99931811
Molecular FormulaC16H16ClFN6O
Molecular Weight362.80 g/mol
Exact Mass362.11
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)c1Cl
InChIInChI=1S/C16H16ClFN6O/c17-12-13(22-23-14(12)19)16(25)24-6-2-1-3-11(24)15-20-9-5-4-8(18)7-10(9)21-15/h4-5,7,11H,1-3,6H2,(H,20,21)(H3,19,22,23)/t11-/m0/s1
InChIKeyYEGGSXWKURIRRW-NSHDSACASA-N
XLogP3.03
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.80
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,1,3-benzoxadiazol-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95897263
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95874157
(2-amino-4-ethyl-1,3-thiazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95873407
[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 118761658
[2-(dimethylamino)phenyl]-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 95896300
2-(azepan-1-yl)-1-[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95206662
(3-amino-4-chloro-1H-pyrazol-5-yl)-(2-pyridin-2-ylpiperidin-1-yl)methanone
CID 77084225
[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 95896268
[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 70780184
[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 95893859
1-[2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-3-methylsulfanylpropan-1-one
CID 70727782
5-[2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 95861367

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone (CID 99931811) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is Nc1n[nH]c(C(=O)N2CCCC[C@H]2c2nc3ccc(F)cc3[nH]2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is YEGGSXWKURIRRW-NSHDSACASA-N. The full InChI is InChI=1S/C16H16ClFN6O/c17-12-13(22-23-14(12)19)16(25)24-6-2-1-3-11(24)15-20-9-5-4-8(18)7-10(9)21-15/h4-5,7,11H,1-3,6H2,(H,20,21)(H3,19,22,23)/t11-/m0/s1.
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 362.80 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 99931811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).