(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide

C28H35FN6O2 — CID 166011963

About (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 166011963) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide
• PubChem CID: 166011963
• Molecular Formula: C28H35FN6O2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.28
• IUPAC Name: (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CC[C@@H](C(C)C)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H35FN6O2/c1-18(2)20-5-6-35(17-20)28(36)32-26-14-23(19(3)11-24(26)29)21-12-25(22-15-30-33(4)16-22)31-27(13-21)34-7-9-37-10-8-34/h11-16,18,20H,5-10,17H2,1-4H3,(H,32,36)/t20-/m1/s1
• InChIKey: BTLDKVHKULNHMW-HXUWFJFHSA-N
• XLogP: 4.94
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide (CID 166011963) is (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](C(C)C)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide?

The InChIKey is BTLDKVHKULNHMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-18(2)20-5-6-35(17-20)28(36)32-26-14-23(19(3)11-24(26)29)21-12-25(22-15-30-33(4)16-22)31-27(13-21)34-7-9-37-10-8-34/h11-16,18,20H,5-10,17H2,1-4H3,(H,32,36)/t20-/m1/s1.

What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide?

(3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 166011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).