4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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

C32H36F6N8O3 — CID 170422783

About 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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)-3-methoxyazetidin-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 170422783) has the molecular formula C32H36F6N8O3 and a molecular weight of 694.68 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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)-3-methoxyazetidin-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: 170422783
• Molecular Formula: C32H36F6N8O3
• Molecular Weight: 694.68 g/mol
• Exact Mass: 694.28
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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: COC1(C(F)F)CN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)O[C@@H](C)[C@@H]3[C@@H]5CC[C@H](CN43)N5)CC2)C1
• InChI: InChI=1S/C32H36F6N8O3/c1-14-21(32(36,37)38)17(8-19(39)40-14)23-22(33)24-20-26(46-9-16-4-5-18(41-16)25(46)15(2)49-27(20)42-23)44-29(43-24)48-13-30(6-7-30)10-45-11-31(12-45,47-3)28(34)35/h8,15-16,18,25,28,41H,4-7,9-13H2,1-3H3,(H2,39,40)/t15-,16+,18-,25+/m0/s1
• InChIKey: DEBVEPVGDJNTPA-UCOWVFGFSA-N
• XLogP: 4.35
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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)-3-methoxyazetidin-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 170422783) is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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)-3-methoxyazetidin-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)-3-methoxyazetidin-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 COC1(C(F)F)CN(CC2(COc3nc4c5c(nc(-c6cc(N)nc(C)c6C(F)(F)F)c(F)c5n3)O[C@@H](C)[C@@H]3[C@@H]5CC[C@H](CN43)N5)CC2)C1.

What is the InChIKey of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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 DEBVEPVGDJNTPA-UCOWVFGFSA-N. The full InChI is InChI=1S/C32H36F6N8O3/c1-14-21(32(36,37)38)17(8-19(39)40-14)23-22(33)24-20-26(46-9-16-4-5-18(41-16)25(46)15(2)49-27(20)42-23)44-29(43-24)48-13-30(6-7-30)10-45-11-31(12-45,47-3)28(34)35/h8,15-16,18,25,28,41H,4-7,9-13H2,1-3H3,(H2,39,40)/t15-,16+,18-,25+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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)-3-methoxyazetidin-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 694.68 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)-3-methoxyazetidin-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 170422783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).