N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide

C30H25FN8O — CID 145037367

About N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 145037367) has the molecular formula C30H25FN8O and a molecular weight of 532.58 g/mol. Its IUPAC name is N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 145037367
• Molecular Formula: C30H25FN8O
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cc3c(cn2)N=CCN=C3c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1
• InChI: InChI=1S/C30H25FN8O/c1-17(2)9-27(40)37-21-10-19(12-32-13-21)24-11-22-25(16-36-24)34-7-8-35-29(22)30-38-26-15-33-14-23(28(26)39-30)18-3-5-20(31)6-4-18/h3-7,10-17H,8-9H2,1-2H3,(H,37,40)(H,38,39)
• InChIKey: KZKNTYFLCZFCPZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide (CID 145037367) is N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cncc(-c2cc3c(cn2)N=CCN=C3c2nc3c(-c4ccc(F)cc4)cncc3[nH]2)c1.

What is the InChIKey of N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is KZKNTYFLCZFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O/c1-17(2)9-27(40)37-21-10-19(12-32-13-21)24-11-22-25(16-36-24)34-7-8-35-29(22)30-38-26-15-33-14-23(28(26)39-30)18-3-5-20(31)6-4-18/h3-7,10-17H,8-9H2,1-2H3,(H,37,40)(H,38,39).

What are the key properties of N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 532.58 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-3H-pyrido[3,4-e][1,4]diazepin-7-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 145037367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).