1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

C33H40FN5O6 — CID 176972395

About 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide

1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (PubChem CID 176972395) has the molecular formula C33H40FN5O6 and a molecular weight of 621.71 g/mol. Its IUPAC name is 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 176972395
• Molecular Formula: C33H40FN5O6
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.30
• IUPAC Name: 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide
• SMILES: COc1ccc(-c2cc(NC(=O)c3cc(CNC[C@H](C)OC)cn(C4CC4)c3=O)nc(OC(C)C)c2)c(C(=O)N2CC(F)C2)c1
• InChI: InChI=1S/C33H40FN5O6/c1-19(2)45-30-12-22(26-9-8-25(44-5)13-27(26)32(41)38-17-23(34)18-38)11-29(36-30)37-31(40)28-10-21(15-35-14-20(3)43-4)16-39(33(28)42)24-6-7-24/h8-13,16,19-20,23-24,35H,6-7,14-15,17-18H2,1-5H3,(H,36,37,40)/t20-/m0/s1
• InChIKey: YWVWYFGBKPELFS-FQEVSTJZSA-N
• XLogP: 4.21
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide (CID 176972395) is 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is COc1ccc(-c2cc(NC(=O)c3cc(CNC[C@H](C)OC)cn(C4CC4)c3=O)nc(OC(C)C)c2)c(C(=O)N2CC(F)C2)c1.

What is the InChIKey of 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is YWVWYFGBKPELFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H40FN5O6/c1-19(2)45-30-12-22(26-9-8-25(44-5)13-27(26)32(41)38-17-23(34)18-38)11-29(36-30)37-31(40)28-10-21(15-35-14-20(3)43-4)16-39(33(28)42)24-6-7-24/h8-13,16,19-20,23-24,35H,6-7,14-15,17-18H2,1-5H3,(H,36,37,40)/t20-/m0/s1.

What are the key properties of 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide?

1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[4-[2-(3-fluoroazetidine-1-carbonyl)-4-methoxyphenyl]-6-propan-2-yloxy-2-pyridinyl]-5-[[[(2S)-2-methoxypropyl]amino]methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 176972395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).