3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide

C27H32FN5O2 — CID 175462724

IUPAC3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCc1ncccc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C(C)C)n2)C2CCCCC2)cc1F
InChIInChI=1S/C27H32FN5O2/c1-16(2)33-24(26(29)34)15-23(32-33)25(18-8-5-4-6-9-18)27(35)31-19-11-12-21(22(28)14-19)20-10-7-13-30-17(20)3/h7,10-16,18,25H,4-6,8-9H2,1-3H3,(H2,29,34)(H,31,35)/t25-/m0/s1
InChIKeyNOPAWXZQJHVLOV-VWLOTQADSA-N
MW477.58 g/mol
LogP5.38
Rot. Bonds7

About 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide

3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 175462724) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID175462724
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCc1ncccc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C(C)C)n2)C2CCCCC2)cc1F
InChIInChI=1S/C27H32FN5O2/c1-16(2)33-24(26(29)34)15-23(32-33)25(18-8-5-4-6-9-18)27(35)31-19-11-12-21(22(28)14-19)20-10-7-13-30-17(20)3/h7,10-16,18,25H,4-6,8-9H2,1-3H3,(H2,29,34)(H,31,35)/t25-/m0/s1
InChIKeyNOPAWXZQJHVLOV-VWLOTQADSA-N
XLogP5.38
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 175462724) is 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide is Cc1ncccc1-c1ccc(NC(=O)[C@H](c2cc(C(N)=O)n(C(C)C)n2)C2CCCCC2)cc1F.
What is the InChIKey of 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is NOPAWXZQJHVLOV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-16(2)33-24(26(29)34)15-23(32-33)25(18-8-5-4-6-9-18)27(35)31-19-11-12-21(22(28)14-19)20-10-7-13-30-17(20)3/h7,10-16,18,25H,4-6,8-9H2,1-3H3,(H2,29,34)(H,31,35)/t25-/m0/s1.
What are the key properties of 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide?
3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-3-pyridinyl)anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 175462724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).