N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

C30H30ClFN6O3 — CID 155690710

About N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide

N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155690710) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
• PubChem CID: 155690710
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.21
• IUPAC Name: N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide
• SMILES: CC(C)n1cc(-c2ccc(Cl)c(C[C@H](NC(=O)C3(F)CC3)C(=O)Nc3ccc(-c4nncn4C)cc3)c2)ccc1=O
• InChI: InChI=1S/C30H30ClFN6O3/c1-18(2)38-16-21(7-11-26(38)39)20-6-10-24(31)22(14-20)15-25(35-29(41)30(32)12-13-30)28(40)34-23-8-4-19(5-9-23)27-36-33-17-37(27)3/h4-11,14,16-18,25H,12-13,15H2,1-3H3,(H,34,40)(H,35,41)/t25-/m0/s1
• InChIKey: GMJLJHUTUDAOGB-VWLOTQADSA-N
• XLogP: 4.71
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide (CID 155690710) is N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is CC(C)n1cc(-c2ccc(Cl)c(C[C@H](NC(=O)C3(F)CC3)C(=O)Nc3ccc(-c4nncn4C)cc3)c2)ccc1=O.

What is the InChIKey of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

The InChIKey is GMJLJHUTUDAOGB-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-18(2)38-16-21(7-11-26(38)39)20-6-10-24(31)22(14-20)15-25(35-29(41)30(32)12-13-30)28(40)34-23-8-4-19(5-9-23)27-36-33-17-37(27)3/h4-11,14,16-18,25H,12-13,15H2,1-3H3,(H,34,40)(H,35,41)/t25-/m0/s1.

What are the key properties of N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide?

N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 577.06 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[2-chloro-5-(6-oxo-1-propan-2-yl-3-pyridinyl)phenyl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-1-oxopropan-2-yl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155690710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).