N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide

About N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide (PubChem CID 175433353) has the molecular formula C33H46FN7O2 and a molecular weight of 591.78 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide.

Molecular Properties

Compound Name	N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
PubChem CID	175433353
Molecular Formula	C33H46FN7O2
Molecular Weight	591.78 g/mol
Exact Mass	591.37
IUPAC Name	N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide
SMILES	CCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(CC)n[nH]c2C)c(F)n1)C(C1CCCCC1)C1CCCCC1
InChI	InChI=1S/C33H46FN7O2/c1-4-20-41-26(18-19-35-41)32(42)38-30(29(22-12-8-6-9-13-22)23-14-10-7-11-15-23)33(43)37-27-17-16-24(31(34)36-27)28-21(3)39-40-25(28)5-2/h16-19,22-23,29-30H,4-15,20H2,1-3H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-/m0/s1
InChIKey	NQBAKDHMSBXHRN-PMERELPUSA-N
XLogP	6.60
TPSA	117.59 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide (CID 175433353) is N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide is CCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(CC)n[nH]c2C)c(F)n1)C(C1CCCCC1)C1CCCCC1.

What is the InChIKey of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide?

The InChIKey is NQBAKDHMSBXHRN-PMERELPUSA-N. The full InChI is InChI=1S/C33H46FN7O2/c1-4-20-41-26(18-19-35-41)32(42)38-30(29(22-12-8-6-9-13-22)23-14-10-7-11-15-23)33(43)37-27-17-16-24(31(34)36-27)28-21(3)39-40-25(28)5-2/h16-19,22-23,29-30H,4-15,20H2,1-3H3,(H,38,42)(H,39,40)(H,36,37,43)/t30-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide has a molecular weight of 591.78 g/mol, XLogP of 6.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclohexyl-3-[[5-(3-ethyl-5-methyl-1H-pyrazol-4-yl)-6-fluoro-2-pyridinyl]amino]-3-oxopropan-2-yl]-2-propylpyrazole-3-carboxamide is sourced from PubChem (CID 175433353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).