3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C30H31F4N9O2 — CID 176974434

About 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 176974434) has the molecular formula C30H31F4N9O2 and a molecular weight of 625.63 g/mol. Its IUPAC name is 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 176974434
• Molecular Formula: C30H31F4N9O2
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: CCC(COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OCCN2C(C)c1cccnc1N)NC
• InChI: InChI=1S/C30H31F4N9O2/c1-5-16(36-4)13-45-29-40-25-21-27(41-29)43(15(3)17-7-6-8-37-26(17)35)9-10-44-28(21)39-24(23(25)31)20-18-12-38-42-19(18)11-14(2)22(20)30(32,33)34/h6-8,11-12,15-16,36H,5,9-10,13H2,1-4H3,(H2,35,37)(H,38,42)
• InChIKey: STDSYETWGHKOLL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 139.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 176974434) is 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is CCC(COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OCCN2C(C)c1cccnc1N)NC.

What is the InChIKey of 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is STDSYETWGHKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N9O2/c1-5-16(36-4)13-45-29-40-25-21-27(41-29)43(15(3)17-7-6-8-37-26(17)35)9-10-44-28(21)39-24(23(25)31)20-18-12-38-42-19(18)11-14(2)22(20)30(32,33)34/h6-8,11-12,15-16,36H,5,9-10,13H2,1-4H3,(H2,35,37)(H,38,42).

What are the key properties of 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 625.63 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-fluoro-3-[2-(methylamino)butoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 176974434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).