6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C35H34F9N7O — CID 176919760

About 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176919760) has the molecular formula C35H34F9N7O and a molecular weight of 739.69 g/mol. Its IUPAC name is 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176919760
• Molecular Formula: C35H34F9N7O
• Molecular Weight: 739.69 g/mol
• Exact Mass: 739.27
• IUPAC Name: 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: C=C1CC2C3CC[C@H](CN2c2nc(OC[C@@]45CCCN4C[C@@]4(CC4(F)F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(C(F)(F)F)c1c24)N3
• InChI: InChI=1S/C35H34F9N7O/c1-15-8-19-18-5-4-17(46-18)10-51(19)29-22-21(15)25(35(42,43)44)23(27-24(34(39,40)41)16(2)9-20(45)47-27)26(36)28(22)48-30(49-29)52-14-32-6-3-7-50(32)13-31(11-32)12-33(31,37)38/h9,17-19,46H,1,3-8,10-14H2,2H3,(H2,45,47)/t17-,18?,19?,31+,32+/m1/s1
• InChIKey: RUFQTUBZZBMQHP-CTIPANMJSA-N
• XLogP: 7.13
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176919760) is 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is C=C1CC2C3CC[C@H](CN2c2nc(OC[C@@]45CCCN4C[C@@]4(CC4(F)F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(C(F)(F)F)c1c24)N3.

What is the InChIKey of 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RUFQTUBZZBMQHP-CTIPANMJSA-N. The full InChI is InChI=1S/C35H34F9N7O/c1-15-8-19-18-5-4-17(46-18)10-51(19)29-22-21(15)25(35(42,43)44)23(27-24(34(39,40)41)16(2)9-20(45)47-27)26(36)28(22)48-30(49-29)52-14-32-6-3-7-50(32)13-31(11-32)12-33(31,37)38/h9,17-19,46H,1,3-8,10-14H2,2H3,(H2,45,47)/t17-,18?,19?,31+,32+/m1/s1.

What are the key properties of 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 739.69 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4R)-17-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-14-fluoro-10-methylidene-12-(trifluoromethyl)-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176919760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).