4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H31F6N9O2 — CID 171756764

About 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 171756764) has the molecular formula C32H31F6N9O2 and a molecular weight of 687.65 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 171756764
• Molecular Formula: C32H31F6N9O2
• Molecular Weight: 687.65 g/mol
• Exact Mass: 687.25
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C32H31F6N9O2/c1-15-21(32(36,37)38)18(10-19(39)42-15)23-22(33)24-20-26(47(8-9-48-27(20)43-23)16(2)17-4-3-6-41-25(17)40)45-28(44-24)49-14-30-5-7-46(30)13-29(11-30)12-31(29,34)35/h3-4,6,10,16H,5,7-9,11-14H2,1-2H3,(H2,39,42)(H2,40,41)/t16-,29-,30+/m1/s1
• InChIKey: KRKGOLBIYXPDQT-ONMWLQBGSA-N
• XLogP: 5.32
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 171756764) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is KRKGOLBIYXPDQT-ONMWLQBGSA-N. The full InChI is InChI=1S/C32H31F6N9O2/c1-15-21(32(36,37)38)18(10-19(39)42-15)23-22(33)24-20-26(47(8-9-48-27(20)43-23)16(2)17-4-3-6-41-25(17)40)45-28(44-24)49-14-30-5-7-46(30)13-29(11-30)12-31(29,34)35/h3-4,6,10,16H,5,7-9,11-14H2,1-2H3,(H2,39,42)(H2,40,41)/t16-,29-,30+/m1/s1.

What are the key properties of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 687.65 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[(3R,5R)-1',1'-difluorospiro[1-azabicyclo[3.2.0]heptane-3,2'-cyclopropane]-5-yl]methoxy]-6-fluoro-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 171756764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).