N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

C18H16ClFN6O — CID 66576597

IUPACN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]1
InChIInChI=1S/C18H16ClFN6O/c1-10(23-18(27)17-8-22-11(2)24-17)9-26-4-3-16(25-26)12-5-14(19)13(7-21)15(20)6-12/h3-6,8,10H,9H2,1-2H3,(H,22,24)(H,23,27)/t10-/m0/s1
InChIKeyJWEPMDAAVYGBJR-JTQLQIEISA-N
MW386.82 g/mol
LogP3.06
Rot. Bonds5

About N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide

N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (PubChem CID 66576597) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
PubChem CID66576597
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]1
InChIInChI=1S/C18H16ClFN6O/c1-10(23-18(27)17-8-22-11(2)24-17)9-26-4-3-16(25-26)12-5-14(19)13(7-21)15(20)6-12/h3-6,8,10H,9H2,1-2H3,(H,22,24)(H,23,27)/t10-/m0/s1
InChIKeyJWEPMDAAVYGBJR-JTQLQIEISA-N
XLogP3.06
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(1-(3-chloro-2-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11503200
1-(2-chlorophenethyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole-4-carboxamide
CID 53321553
(S)-N-(1-(3-(3-chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 70657399
US10626103, Example 113
CID 118626715
US10626103, Example 59
CID 118626756
US10626103, Example 107
CID 135326440
US10626103, Example 115
CID 135326443
US10626103, Example 116
CID 135326457
US10626103, Example 106
CID 135326472
US10626103, Example 114
CID 135326486
8-(1-(2-chloro-5-fluorobenzyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11662264
(S)-N-{1-[3-(3-Chloro-4-cyanophenyl)-1H-pyrazol-1-yl]propan-2-yl}-2-methyl-1H-imidazole-4-carboxamide
CID 67172274

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide (CID 66576597) is N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](C)Cn2ccc(-c3cc(F)c(C#N)c(Cl)c3)n2)[nH]1.
What is the InChIKey of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
The InChIKey is JWEPMDAAVYGBJR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClFN6O/c1-10(23-18(27)17-8-22-11(2)24-17)9-26-4-3-16(25-26)12-5-14(19)13(7-21)15(20)6-12/h3-6,8,10H,9H2,1-2H3,(H,22,24)(H,23,27)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide?
N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide has a molecular weight of 386.82 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-2-methyl-1H-imidazole-5-carboxamide is sourced from PubChem (CID 66576597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).