(3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

C30H34FN7O4 — CID 154943498

About (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

(3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (PubChem CID 154943498) has the molecular formula C30H34FN7O4 and a molecular weight of 575.65 g/mol. Its IUPAC name is (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• PubChem CID: 154943498
• Molecular Formula: C30H34FN7O4
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.27
• IUPAC Name: (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
• SMILES: CNCCNC(=O)[C@@H]1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OC)c(F)c5)cnc34)cc2C)C[C@H]1O
• InChI: InChI=1S/C30H34FN7O4/c1-18-14-20(5-6-21(18)30(41)37-12-8-22(25(39)17-37)29(40)34-10-9-32-2)36-27-28-35-16-24(38(28)13-11-33-27)19-4-7-26(42-3)23(31)15-19/h4-7,11,13-16,22,25,32,39H,8-10,12,17H2,1-3H3,(H,33,36)(H,34,40)/t22-,25-/m1/s1
• InChIKey: MLOZNUVCAVVELZ-RCZVLFRGSA-N
• XLogP: 2.75
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The IUPAC name of (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (CID 154943498) is (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is CNCCNC(=O)[C@@H]1CCN(C(=O)c2ccc(Nc3nccn4c(-c5ccc(OC)c(F)c5)cnc34)cc2C)C[C@H]1O.

What is the InChIKey of (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

The InChIKey is MLOZNUVCAVVELZ-RCZVLFRGSA-N. The full InChI is InChI=1S/C30H34FN7O4/c1-18-14-20(5-6-21(18)30(41)37-12-8-22(25(39)17-37)29(40)34-10-9-32-2)36-27-28-35-16-24(38(28)13-11-33-27)19-4-7-26(42-3)23(31)15-19/h4-7,11,13-16,22,25,32,39H,8-10,12,17H2,1-3H3,(H,33,36)(H,34,40)/t22-,25-/m1/s1.

What are the key properties of (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?

(3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 575.65 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[4-[[3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]-3-hydroxy-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 154943498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).