5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

C33H32ClF6N9O2 — CID 172513115

About 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine

5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (PubChem CID 172513115) has the molecular formula C33H32ClF6N9O2 and a molecular weight of 736.12 g/mol. Its IUPAC name is 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• PubChem CID: 172513115
• Molecular Formula: C33H32ClF6N9O2
• Molecular Weight: 736.12 g/mol
• Exact Mass: 735.23
• IUPAC Name: 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C33H32ClF6N9O2/c1-15-8-18(41)45-24(21(15)33(38,39)40)19-22(34)26-20-25(23(19)35)46-29(51-13-31-4-3-5-48(31)12-30(10-31)11-32(30,36)37)47-28(20)49(6-7-50-26)16(2)17-9-43-14-44-27(17)42/h8-9,14,16H,3-7,10-13H2,1-2H3,(H2,41,45)(H2,42,43,44)/t16-,30-,31+/m1/s1
• InChIKey: UMWZKARCIBHTNN-JDGJZFLPSA-N
• XLogP: 6.37
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.12
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The IUPAC name of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine (CID 172513115) is 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cncnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

The InChIKey is UMWZKARCIBHTNN-JDGJZFLPSA-N. The full InChI is InChI=1S/C33H32ClF6N9O2/c1-15-8-18(41)45-24(21(15)33(38,39)40)19-22(34)26-20-25(23(19)35)46-29(51-13-31-4-3-5-48(31)12-30(10-31)11-32(30,36)37)47-28(20)49(6-7-50-26)16(2)17-9-43-14-44-27(17)42/h8-9,14,16H,3-7,10-13H2,1-2H3,(H2,41,45)(H2,42,43,44)/t16-,30-,31+/m1/s1.

What are the key properties of 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine?

5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine has a molecular weight of 736.12 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-chloro-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 172513115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).