N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide

C21H20ClFN4O3 — CID 169106129

About N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide

N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide (PubChem CID 169106129) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide
• PubChem CID: 169106129
• Molecular Formula: C21H20ClFN4O3
• Molecular Weight: 430.87 g/mol
• Exact Mass: 430.12
• IUPAC Name: N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide
• SMILES: COc1ccc(F)c(-n2ncc3c2COC[C@H]3NC(=O)c2cc(C)c(C)cn2)c1Cl
• InChI: InChI=1S/C21H20ClFN4O3/c1-11-6-15(24-7-12(11)2)21(28)26-16-9-30-10-17-13(16)8-25-27(17)20-14(23)4-5-18(29-3)19(20)22/h4-8,16H,9-10H2,1-3H3,(H,26,28)/t16-/m1/s1
• InChIKey: KAKIUCYXFRCYKF-MRXNPFEDSA-N
• XLogP: 3.69
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.87
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?

The IUPAC name of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide (CID 169106129) is N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide.

What is the SMILES notation for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?

The canonical SMILES for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide is COc1ccc(F)c(-n2ncc3c2COC[C@H]3NC(=O)c2cc(C)c(C)cn2)c1Cl.

What is the InChIKey of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?

The InChIKey is KAKIUCYXFRCYKF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-11-6-15(24-7-12(11)2)21(28)26-16-9-30-10-17-13(16)8-25-27(17)20-14(23)4-5-18(29-3)19(20)22/h4-8,16H,9-10H2,1-3H3,(H,26,28)/t16-/m1/s1.

What are the key properties of N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide?

N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-1-(2-chloro-6-fluoro-3-methoxyphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-4-yl]-4,5-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 169106129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).