4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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

C33H38F4N8O3 — CID 170422818

About 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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 170422818) has the molecular formula C33H38F4N8O3 and a molecular weight of 670.71 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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: 170422818
• Molecular Formula: C33H38F4N8O3
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.30
• IUPAC Name: 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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(CN6CC7(CCCO7)C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H38F4N8O3/c1-16-23(33(35,36)37)19(10-21(38)39-16)25-24(34)26-22-28(45-11-18-4-5-20(40-18)27(45)17(2)48-29(22)41-25)43-30(42-26)46-15-31(7-8-31)12-44-13-32(14-44)6-3-9-47-32/h10,17-18,20,27,40H,3-9,11-15H2,1-2H3,(H2,38,39)/t17-,18+,20-,27+/m0/s1
• InChIKey: CTPJZUIJZCUCTQ-NNAUGSPESA-N
• XLogP: 4.25
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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 170422818) is 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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(CN6CC7(CCCO7)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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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 CTPJZUIJZCUCTQ-NNAUGSPESA-N. The full InChI is InChI=1S/C33H38F4N8O3/c1-16-23(33(35,36)37)19(10-21(38)39-16)25-24(34)26-22-28(45-11-18-4-5-20(40-18)27(45)17(2)48-29(22)41-25)43-30(42-26)46-15-31(7-8-31)12-44-13-32(14-44)6-3-9-47-32/h10,17-18,20,27,40H,3-9,11-15H2,1-2H3,(H2,38,39)/t17-,18+,20-,27+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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 670.71 g/mol, XLogP of 4.25, 6 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)-14-fluoro-9-methyl-17-[[1-(5-oxa-2-azaspiro[3.4]octan-2-ylmethyl)cyclopropyl]methoxy]-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 170422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).