N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C33H34ClFN6O3 — CID 155101265

About N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101265) has the molecular formula C33H34ClFN6O3 and a molecular weight of 617.13 g/mol. Its IUPAC name is N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 155101265
• Molecular Formula: C33H34ClFN6O3
• Molecular Weight: 617.13 g/mol
• Exact Mass: 616.24
• IUPAC Name: N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: Cc1ncn(C)c1-c1ccc(NC(=O)C(Cc2cc(-c3ccnc(N4CCOCC4)c3)ccc2Cl)NC(=O)C2(F)CC2)cc1
• InChI: InChI=1S/C33H34ClFN6O3/c1-21-30(40(2)20-37-21)22-3-6-26(7-4-22)38-31(42)28(39-32(43)33(35)10-11-33)18-25-17-23(5-8-27(25)34)24-9-12-36-29(19-24)41-13-15-44-16-14-41/h3-9,12,17,19-20,28H,10-11,13-16,18H2,1-2H3,(H,38,42)(H,39,43)
• InChIKey: AWBOHUMDUPZGIR-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.13
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 155101265) is N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is Cc1ncn(C)c1-c1ccc(NC(=O)C(Cc2cc(-c3ccnc(N4CCOCC4)c3)ccc2Cl)NC(=O)C2(F)CC2)cc1.

What is the InChIKey of N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is AWBOHUMDUPZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN6O3/c1-21-30(40(2)20-37-21)22-3-6-26(7-4-22)38-31(42)28(39-32(43)33(35)10-11-33)18-25-17-23(5-8-27(25)34)24-9-12-36-29(19-24)41-13-15-44-16-14-41/h3-9,12,17,19-20,28H,10-11,13-16,18H2,1-2H3,(H,38,42)(H,39,43).

What are the key properties of N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 617.13 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-5-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-[4-(3,5-dimethylimidazol-4-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).