4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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

C33H40F4N8O3 — CID 170594590

About 4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 170594590) has the molecular formula C33H40F4N8O3 and a molecular weight of 672.73 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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: 170594590
• Molecular Formula: C33H40F4N8O3
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.32
• IUPAC Name: 4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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(CN6C[C@@H](C)O[C@@H](C)C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H40F4N8O3/c1-15-10-44(11-16(2)47-15)13-32(7-8-32)14-46-31-42-27-23-29(43-31)45-12-19-5-6-21(40-19)28(45)18(4)48-30(23)41-26(25(27)34)20-9-22(38)39-17(3)24(20)33(35,36)37/h9,15-16,18-19,21,28,40H,5-8,10-14H2,1-4H3,(H2,38,39)/t15-,16+,18-,19+,21-,28+/m0/s1
• InChIKey: NZVXESHYILINHG-QDYMTQMPSA-N
• XLogP: 4.49
• 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	672.73
LogP ≤ 5	4.49
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-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 170594590) is 4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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(CN6C[C@@H](C)O[C@@H](C)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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 NZVXESHYILINHG-QDYMTQMPSA-N. The full InChI is InChI=1S/C33H40F4N8O3/c1-15-10-44(11-16(2)47-15)13-32(7-8-32)14-46-31-42-27-23-29(43-31)45-12-19-5-6-21(40-19)28(45)18(4)48-30(23)41-26(25(27)34)20-9-22(38)39-17(3)24(20)33(35,36)37/h9,15-16,18-19,21,28,40H,5-8,10-14H2,1-4H3,(H2,38,39)/t15-,16+,18-,19+,21-,28+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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-[[(2R,6S)-2,6-dimethylmorpholin-4-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 672.73 g/mol, XLogP of 4.49, 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)-17-[[1-[[(2R,6S)-2,6-dimethylmorpholin-4-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 170594590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).