(3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide

C29H37FN6O2 — CID 162764968

About (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide

(3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 162764968) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 162764968
• Molecular Formula: C29H37FN6O2
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.30
• IUPAC Name: (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
• SMILES: Cc1cc(F)c(NC(=O)N2CC[C@H](C(C)(C)C)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C29H37FN6O2/c1-19-12-24(30)26(33-28(37)36-7-6-22(18-36)29(2,3)4)15-23(19)20-13-25(21-16-31-34(5)17-21)32-27(14-20)35-8-10-38-11-9-35/h12-17,22H,6-11,18H2,1-5H3,(H,33,37)/t22-/m0/s1
• InChIKey: AYUMYBGMIOZHQU-QFIPXVFZSA-N
• XLogP: 5.33
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (CID 162764968) is (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

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

What is the InChIKey of (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is AYUMYBGMIOZHQU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-19-12-24(30)26(33-28(37)36-7-6-22(18-36)29(2,3)4)15-23(19)20-13-25(21-16-31-34(5)17-21)32-27(14-20)35-8-10-38-11-9-35/h12-17,22H,6-11,18H2,1-5H3,(H,33,37)/t22-/m0/s1.

What are the key properties of (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?

(3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-tert-butyl-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).