4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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

C32H37F5N8O3 — CID 174178562

About 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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 174178562) has the molecular formula C32H37F5N8O3 and a molecular weight of 676.69 g/mol. Its IUPAC name is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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: 174178562
• Molecular Formula: C32H37F5N8O3
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.29
• IUPAC Name: 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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: CO[C@H]1CN(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)C[C@@H]1F
• InChI: InChI=1S/C32H37F5N8O3/c1-14-23(32(35,36)37)17(8-21(38)39-14)25-24(34)26-22-28(45-9-16-4-5-19(40-16)27(45)15(2)48-29(22)41-25)43-30(42-26)47-13-31(6-7-31)12-44-10-18(33)20(11-44)46-3/h8,15-16,18-20,27,40H,4-7,9-13H2,1-3H3,(H2,38,39)/t15-,16+,18-,19-,20-,27+/m0/s1
• InChIKey: XRVHBBALDSCODL-MZDONJQXSA-N
• XLogP: 4.05
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	4.05
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-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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 174178562) is 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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 CO[C@H]1CN(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)C[C@@H]1F.

What is the InChIKey of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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 XRVHBBALDSCODL-MZDONJQXSA-N. The full InChI is InChI=1S/C32H37F5N8O3/c1-14-23(32(35,36)37)17(8-21(38)39-14)25-24(34)26-22-28(45-9-16-4-5-19(40-16)27(45)15(2)48-29(22)41-25)43-30(42-26)47-13-31(6-7-31)12-44-10-18(33)20(11-44)46-3/h8,15-16,18-20,27,40H,4-7,9-13H2,1-3H3,(H2,38,39)/t15-,16+,18-,19-,20-,27+/m0/s1.

What are the key properties of 4-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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,4S)-3-fluoro-4-methoxypyrrolidin-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 676.69 g/mol, XLogP of 4.05, 7 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-17-[[1-[[(3S,4S)-3-fluoro-4-methoxypyrrolidin-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 174178562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).