4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

C31H34F6N8O2 — CID 170422791

About 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine

4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 170422791) has the molecular formula C31H34F6N8O2 and a molecular weight of 664.66 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 170422791
• Molecular Formula: C31H34F6N8O2
• Molecular Weight: 664.66 g/mol
• Exact Mass: 664.27
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC(C(F)F)C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H34F6N8O2/c1-13-21(31(35,36)37)17(7-19(38)39-13)23-22(32)24-20-27(45-10-16-3-4-18(40-16)25(45)14(2)47-28(20)41-23)43-29(42-24)46-12-30(5-6-30)11-44-8-15(9-44)26(33)34/h7,14-16,18,25-26,40H,3-6,8-12H2,1-2H3,(H2,38,39)/t14-,16+,18-,25+/m0/s1
• InChIKey: VJJJSXOAGKOZRB-UTDOPAIQSA-N
• XLogP: 4.58
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 170422791) is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1nc(N)cc(-c2nc3c4c(nc(OCC5(CN6CC(C(F)F)C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is VJJJSXOAGKOZRB-UTDOPAIQSA-N. The full InChI is InChI=1S/C31H34F6N8O2/c1-13-21(31(35,36)37)17(7-19(38)39-13)23-22(32)24-20-27(45-10-16-3-4-18(40-16)25(45)14(2)47-28(20)41-23)43-29(42-24)46-12-30(5-6-30)11-44-8-15(9-44)26(33)34/h7,14-16,18,25-26,40H,3-6,8-12H2,1-2H3,(H2,38,39)/t14-,16+,18-,25+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine?

4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 664.66 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)azetidin-1-yl]methyl]cyclopropyl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-6-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 170422791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).