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-ethyl-5-(trifluoromethyl)pyridin-2-amine

C34H37F6N7O2 — CID 176790571

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-ethyl-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-ethyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176790571) has the molecular formula C34H37F6N7O2 and a molecular weight of 689.71 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-ethyl-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-ethyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176790571
• Molecular Formula: C34H37F6N7O2
• Molecular Weight: 689.71 g/mol
• Exact Mass: 689.29
• 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-ethyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CCc1cc(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/C34H37F6N7O2/c1-2-16-8-21(41)43-27(24(16)34(38,39)40)22-25(36)28-23-29(26(22)37)48-12-20-19-5-4-18(42-19)11-47(20)30(23)45-31(44-28)49-15-33-9-17(35)10-46(33)14-32(13-33)6-3-7-32/h8,17-20,42H,2-7,9-15H2,1H3,(H2,41,43)/t17-,18?,19?,20?,33-/m1/s1
• InChIKey: RZSPJERTXKPCSS-JBTYSDIWSA-N
• XLogP: 5.57
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.71
LogP ≤ 5	5.57
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-ethyl-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-ethyl-5-(trifluoromethyl)pyridin-2-amine (CID 176790571) 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-ethyl-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-ethyl-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-ethyl-5-(trifluoromethyl)pyridin-2-amine is CCc1cc(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-ethyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RZSPJERTXKPCSS-JBTYSDIWSA-N. The full InChI is InChI=1S/C34H37F6N7O2/c1-2-16-8-21(41)43-27(24(16)34(38,39)40)22-25(36)28-23-29(26(22)37)48-12-20-19-5-4-18(42-19)11-47(20)30(23)45-31(44-28)49-15-33-9-17(35)10-46(33)14-32(13-33)6-3-7-32/h8,17-20,42H,2-7,9-15H2,1H3,(H2,41,43)/t17-,18?,19?,20?,33-/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-ethyl-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-ethyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 689.71 g/mol, XLogP of 5.57, 5 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-ethyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176790571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).