4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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

C₃₁H₃₅F₅N₈O₂ — CID 170422820

About 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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 170422820) has the molecular formula C₃₁H₃₅F₅N₈O₂ and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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: 170422820
• Molecular Formula: C₃₁H₃₅F₅N₈O₂
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.28
• IUPAC Name: 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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@H](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/C31H35F5N8O2/c1-14-22(31(34,35)36)18(9-20(37)38-14)24-23(33)25-21-27(44-11-17-3-4-19(39-17)26(44)15(2)46-28(21)40-24)42-29(41-25)45-13-30(6-7-30)12-43-8-5-16(32)10-43/h9,15-17,19,26,39H,3-8,10-13H2,1-2H3,(H2,37,38)/t15-,16-,17+,19-,26+/m0/s1
• InChIKey: VKVBDFIGDQUXGJ-BHPURNNFSA-N
• XLogP: 4.43
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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 170422820) is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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@H](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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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 VKVBDFIGDQUXGJ-BHPURNNFSA-N. The full InChI is InChI=1S/C31H35F5N8O2/c1-14-22(31(34,35)36)18(9-20(37)38-14)24-23(33)25-21-27(44-11-17-3-4-19(39-17)26(44)15(2)46-28(21)40-24)42-29(41-25)45-13-30(6-7-30)12-43-8-5-16(32)10-43/h9,15-17,19,26,39H,3-8,10-13H2,1-2H3,(H2,37,38)/t15-,16-,17+,19-,26+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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 646.67 g/mol, XLogP of 4.43, 6 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)-14-fluoro-17-[[1-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-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 170422820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170422820 — identifiers, structure, computed properties (public domain)

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