N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C35H36ClN7O3 — CID 155101243

About N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 155101243) has the molecular formula C35H36ClN7O3 and a molecular weight of 638.17 g/mol. Its IUPAC name is N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 155101243
• Molecular Formula: C35H36ClN7O3
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: CN1CCOC[C@@H]1c1cccc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)c1
• InChI: InChI=1S/C35H36ClN7O3/c1-41-15-16-46-21-33(41)26-6-4-5-24(17-26)25-9-12-29(36)27(18-25)19-30(40-35(45)31-13-14-38-43(31)3)34(44)39-28-10-7-23(8-11-28)32-20-37-22-42(32)2/h4-14,17-18,20,22,30,33H,15-16,19,21H2,1-3H3,(H,39,44)(H,40,45)/t30?,33-/m1/s1
• InChIKey: FNKBRYOQUPEYCR-FULUQAKVSA-N
• XLogP: 5.12
• TPSA: 106.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 155101243) is N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CN1CCOC[C@@H]1c1cccc(-c2ccc(Cl)c(CC(NC(=O)c3ccnn3C)C(=O)Nc3ccc(-c4cncn4C)cc3)c2)c1.

What is the InChIKey of N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

The InChIKey is FNKBRYOQUPEYCR-FULUQAKVSA-N. The full InChI is InChI=1S/C35H36ClN7O3/c1-41-15-16-46-21-33(41)26-6-4-5-24(17-26)25-9-12-29(36)27(18-25)19-30(40-35(45)31-13-14-38-43(31)3)34(44)39-28-10-7-23(8-11-28)32-20-37-22-42(32)2/h4-14,17-18,20,22,30,33H,15-16,19,21H2,1-3H3,(H,39,44)(H,40,45)/t30?,33-/m1/s1.

What are the key properties of N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?

N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 638.17 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-[3-[(3S)-4-methylmorpholin-3-yl]phenyl]phenyl]-1-[4-(3-methylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155101243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).