3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol

C29H28ClF4N7O3 — CID 172513060

About 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol

3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol (PubChem CID 172513060) has the molecular formula C29H28ClF4N7O3 and a molecular weight of 634.03 g/mol. Its IUPAC name is 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol
• PubChem CID: 172513060
• Molecular Formula: C29H28ClF4N7O3
• Molecular Weight: 634.03 g/mol
• Exact Mass: 633.19
• IUPAC Name: 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OCC5CC(O)C5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C29H28ClF4N7O3/c1-12-8-17(35)38-23(20(12)29(32,33)34)18-21(30)25-19-24(22(18)31)39-28(44-11-14-9-15(42)10-14)40-27(19)41(6-7-43-25)13(2)16-4-3-5-37-26(16)36/h3-5,8,13-15,42H,6-7,9-11H2,1-2H3,(H2,35,38)(H2,36,37)/t13-,14?,15?/m1/s1
• InChIKey: ZANVWGCUVPCLLN-WLYUNCDWSA-N
• XLogP: 5.48
• TPSA: 145.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.03
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol?

The IUPAC name of 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol (CID 172513060) is 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol.

What is the SMILES notation for 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol?

The canonical SMILES for 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OCC5CC(O)C5)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol?

The InChIKey is ZANVWGCUVPCLLN-WLYUNCDWSA-N. The full InChI is InChI=1S/C29H28ClF4N7O3/c1-12-8-17(35)38-23(20(12)29(32,33)34)18-21(30)25-19-24(22(18)31)39-28(44-11-14-9-15(42)10-14)40-27(19)41(6-7-43-25)13(2)16-4-3-5-37-26(16)36/h3-5,8,13-15,42H,6-7,9-11H2,1-2H3,(H2,35,38)(H2,36,37)/t13-,14?,15?/m1/s1.

What are the key properties of 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol?

3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol has a molecular weight of 634.03 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-3-yl]oxymethyl]cyclobutan-1-ol is sourced from PubChem (CID 172513060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).