6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C33H35F6N7O2 — CID 176790725

About 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176790725) has the molecular formula C33H35F6N7O2 and a molecular weight of 675.68 g/mol. Its IUPAC name is 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176790725
• Molecular Formula: C33H35F6N7O2
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.28
• IUPAC Name: 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(F)c3c4c(nc(OC[C@]56C[C@@H](F)CN5CC5(CCC5)C6)nc4c2F)N2CC4CCC(N4)C2CO3)c1C(F)(F)F
• InChI: InChI=1S/C33H35F6N7O2/c1-15-7-20(40)42-26(23(15)33(37,38)39)21-24(35)27-22-28(25(21)36)47-11-19-18-4-3-17(41-18)10-46(19)29(22)44-30(43-27)48-14-32-8-16(34)9-45(32)13-31(12-32)5-2-6-31/h7,16-19,41H,2-6,8-14H2,1H3,(H2,40,42)/t16-,17?,18?,19?,32-/m1/s1
• InChIKey: KBQILMLNBQTVTO-KGEBWNQASA-N
• XLogP: 5.32
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 176790725) is 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(F)c3c4c(nc(OC[C@]56C[C@@H](F)CN5CC5(CCC5)C6)nc4c2F)N2CC4CCC(N4)C2CO3)c1C(F)(F)F.

What is the InChIKey of 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is KBQILMLNBQTVTO-KGEBWNQASA-N. The full InChI is InChI=1S/C33H35F6N7O2/c1-15-7-20(40)42-26(23(15)33(37,38)39)21-24(35)27-22-28(25(21)36)47-11-19-18-4-3-17(41-18)10-46(19)29(22)44-30(43-27)48-14-32-8-16(34)9-45(32)13-31(12-32)5-2-6-31/h7,16-19,41H,2-6,8-14H2,1H3,(H2,40,42)/t16-,17?,18?,19?,32-/m1/s1.

What are the key properties of 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 675.68 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[12,14-difluoro-17-[[(2R,8S)-2-fluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclobutane]-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176790725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).