4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine

C32H33F6N7O2 — CID 176790677

About 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine

4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 176790677) has the molecular formula C32H33F6N7O2 and a molecular weight of 661.65 g/mol. Its IUPAC name is 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 176790677
• Molecular Formula: C32H33F6N7O2
• Molecular Weight: 661.65 g/mol
• Exact Mass: 661.26
• IUPAC Name: 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1cc(C2CC2)c(C(F)(F)F)c(-c2c(F)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CC4CCC(N4)C2CO3)n1
• InChI: InChI=1S/C32H33F6N7O2/c33-15-9-31(6-1-7-44(31)10-15)13-47-30-42-27-22-28(46-12-19-18-5-4-16(40-18)11-45(19)29(22)43-30)25(35)21(24(27)34)26-23(32(36,37)38)17(14-2-3-14)8-20(39)41-26/h8,14-16,18-19,40H,1-7,9-13H2,(H2,39,41)/t15-,16?,18?,19?,31+/m1/s1
• InChIKey: ZXBMNUUEVUULSG-YMUYBHLCSA-N
• XLogP: 5.11
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine (CID 176790677) is 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine is Nc1cc(C2CC2)c(C(F)(F)F)c(-c2c(F)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2CC4CCC(N4)C2CO3)n1.

What is the InChIKey of 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is ZXBMNUUEVUULSG-YMUYBHLCSA-N. The full InChI is InChI=1S/C32H33F6N7O2/c33-15-9-31(6-1-7-44(31)10-15)13-47-30-42-27-22-28(46-12-19-18-5-4-16(40-18)11-45(19)29(22)43-30)25(35)21(24(27)34)26-23(32(36,37)38)17(14-2-3-14)8-20(39)41-26/h8,14-16,18-19,40H,1-7,9-13H2,(H2,39,41)/t15-,16?,18?,19?,31+/m1/s1.

What are the key properties of 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine?

4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 661.65 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-6-[12,14-difluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 176790677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).