N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline

C32H31F4N5 — CID 137400469

About N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline

N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline (PubChem CID 137400469) has the molecular formula C32H31F4N5 and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline.

Molecular Properties

• Compound Name: N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline
• PubChem CID: 137400469
• Molecular Formula: C32H31F4N5
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.25
• IUPAC Name: N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline
• SMILES: C=C(Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1)N1CCCN(C)c2ccc(-c3cccc(C(C)(C)F)c3)nc21
• InChI: InChI=1S/C32H31F4N5/c1-21(38-26-11-6-9-23(19-26)27-13-12-25(20-37-27)32(34,35)36)41-17-7-16-40(4)29-15-14-28(39-30(29)41)22-8-5-10-24(18-22)31(2,3)33/h5-6,8-15,18-20,38H,1,7,16-17H2,2-4H3
• InChIKey: HKPSOMMOSIAKFV-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline?

The IUPAC name of N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline (CID 137400469) is N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline.

What is the SMILES notation for N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline?

The canonical SMILES for N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline is C=C(Nc1cccc(-c2ccc(C(F)(F)F)cn2)c1)N1CCCN(C)c2ccc(-c3cccc(C(C)(C)F)c3)nc21.

What is the InChIKey of N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline?

The InChIKey is HKPSOMMOSIAKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5/c1-21(38-26-11-6-9-23(19-26)27-13-12-25(20-37-27)32(34,35)36)41-17-7-16-40(4)29-15-14-28(39-30(29)41)22-8-5-10-24(18-22)31(2,3)33/h5-6,8-15,18-20,38H,1,7,16-17H2,2-4H3.

What are the key properties of N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline?

N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline has a molecular weight of 561.63 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-[3-(2-fluoropropan-2-yl)phenyl]-1-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]-3-[5-(trifluoromethyl)-2-pyridinyl]aniline is sourced from PubChem (CID 137400469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).