3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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

C31H31F4N9O2 — CID 176974881

About 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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 176974881) has the molecular formula C31H31F4N9O2 and a molecular weight of 637.64 g/mol. Its IUPAC name is 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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: 176974881
• Molecular Formula: C31H31F4N9O2
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.25
• IUPAC Name: 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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: Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCCN5C)nc4c2F)N(C(C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H31F4N9O2/c1-15-12-20-19(13-38-42-20)21(23(15)31(33,34)35)25-24(32)26-22-28(41-30(40-26)46-14-17-6-5-9-43(17)3)44(10-11-45-29(22)39-25)16(2)18-7-4-8-37-27(18)36/h4,7-8,12-13,16-17H,5-6,9-11,14H2,1-3H3,(H2,36,37)(H,38,42)
• InChIKey: TUTKFRTUIIJQGB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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 176974881) is 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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 Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCCN5C)nc4c2F)N(C(C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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 TUTKFRTUIIJQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N9O2/c1-15-12-20-19(13-38-42-20)21(23(15)31(33,34)35)25-24(32)26-22-28(41-30(40-26)46-14-17-6-5-9-43(17)3)44(10-11-45-29(22)39-25)16(2)18-7-4-8-37-27(18)36/h4,7-8,12-13,16-17H,5-6,9-11,14H2,1-3H3,(H2,36,37)(H,38,42).

What are the key properties of 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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-[(1-methylpyrrolidin-2-yl)methoxy]-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 637.64 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-fluoro-3-[(1-methylpyrrolidin-2-yl)methoxy]-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 176974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).