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

C32H36F6N8O2 — CID 170422793

About 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)pyrrolidin-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)pyrrolidin-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 170422793) has the molecular formula C32H36F6N8O2 and a molecular weight of 678.68 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)pyrrolidin-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)pyrrolidin-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: 170422793
• Molecular Formula: C32H36F6N8O2
• Molecular Weight: 678.68 g/mol
• Exact Mass: 678.29
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)pyrrolidin-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(CN6CCC(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/C32H36F6N8O2/c1-14-22(32(36,37)38)18(9-20(39)40-14)24-23(33)25-21-28(46-11-17-3-4-19(41-17)26(46)15(2)48-29(21)42-24)44-30(43-25)47-13-31(6-7-31)12-45-8-5-16(10-45)27(34)35/h9,15-17,19,26-27,41H,3-8,10-13H2,1-2H3,(H2,39,40)/t15-,16?,17+,19-,26+/m0/s1
• InChIKey: UDGYNRYXXIKNJL-XQMKKSKHSA-N
• XLogP: 4.97
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.68
LogP ≤ 5	4.97
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)pyrrolidin-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)pyrrolidin-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 170422793) is 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)pyrrolidin-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)pyrrolidin-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)pyrrolidin-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(CN6CCC(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)pyrrolidin-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 UDGYNRYXXIKNJL-XQMKKSKHSA-N. The full InChI is InChI=1S/C32H36F6N8O2/c1-14-22(32(36,37)38)18(9-20(39)40-14)24-23(33)25-21-28(46-11-17-3-4-19(41-17)26(46)15(2)48-29(21)42-24)44-30(43-25)47-13-31(6-7-31)12-45-8-5-16(10-45)27(34)35/h9,15-17,19,26-27,41H,3-8,10-13H2,1-2H3,(H2,39,40)/t15-,16?,17+,19-,26+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[[3-(difluoromethyl)pyrrolidin-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)pyrrolidin-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 678.68 g/mol, XLogP of 4.97, 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)pyrrolidin-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 170422793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).