6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C32H35ClF5N7O2 — CID 164943219

About 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164943219) has the molecular formula C32H35ClF5N7O2 and a molecular weight of 680.12 g/mol. Its IUPAC name is 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 164943219
• Molecular Formula: C32H35ClF5N7O2
• Molecular Weight: 680.12 g/mol
• Exact Mass: 679.25
• IUPAC Name: 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](CN4C)[C@H]2CO3)c1C(F)(F)F
• InChI: InChI=1S/C32H35ClF5N7O2/c1-15-8-20(39)40-26(23(15)32(36,37)38)21-24(33)28-22-27(25(21)35)41-30(47-14-31-6-3-7-44(31)11-17(34)9-31)42-29(22)45-12-18-5-4-16(10-43(18)2)19(45)13-46-28/h8,16-19H,3-7,9-14H2,1-2H3,(H2,39,40)/t16-,17-,18-,19-,31+/m1/s1
• InChIKey: ZUSLDNYYHXEUFZ-ZOXILXAVSA-N
• XLogP: 5.64
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.12
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164943219) is 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)c3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](CN4C)[C@H]2CO3)c1C(F)(F)F.

What is the InChIKey of 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is ZUSLDNYYHXEUFZ-ZOXILXAVSA-N. The full InChI is InChI=1S/C32H35ClF5N7O2/c1-15-8-20(39)40-26(23(15)32(36,37)38)21-24(33)28-22-27(25(21)35)41-30(47-14-31-6-3-7-44(31)11-17(34)9-31)42-29(22)45-12-18-5-4-16(10-43(18)2)19(45)13-46-28/h8,16-19H,3-7,9-14H2,1-2H3,(H2,39,40)/t16-,17-,18-,19-,31+/m1/s1.

What are the key properties of 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 680.12 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,2S,16R)-6-chloro-8-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-17-methyl-4-oxa-10,12,14,17-tetrazapentacyclo[14.2.2.15,9.02,14.013,21]henicosa-5,7,9(21),10,12-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164943219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).