5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

C35H35F6N9O2 — CID 176974258

About 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine

5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (PubChem CID 176974258) has the molecular formula C35H35F6N9O2 and a molecular weight of 727.71 g/mol. Its IUPAC name is 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• PubChem CID: 176974258
• Molecular Formula: C35H35F6N9O2
• Molecular Weight: 727.71 g/mol
• Exact Mass: 727.28
• IUPAC Name: 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
• SMILES: Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5(CN6CCC(F)C6)CC5)nc4c2F)N(C(C)c2cc(F)cnc2N)[C@@H](C)CO3)c1C(F)(F)F
• InChI: InChI=1S/C35H35F6N9O2/c1-16-8-23-22(11-44-48-23)24(26(16)35(39,40)41)28-27(38)29-25-31(47-33(46-29)52-15-34(5-6-34)14-49-7-4-19(36)12-49)50(17(2)13-51-32(25)45-28)18(3)21-9-20(37)10-43-30(21)42/h8-11,17-19H,4-7,12-15H2,1-3H3,(H2,42,43)(H,44,48)/t17-,18?,19?/m0/s1
• InChIKey: RRYDGNRISXXEGR-VIQWUECVSA-N
• XLogP: 6.70
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.71
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The IUPAC name of 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine (CID 176974258) is 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine.

What is the SMILES notation for 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The canonical SMILES for 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5(CN6CCC(F)C6)CC5)nc4c2F)N(C(C)c2cc(F)cnc2N)[C@@H](C)CO3)c1C(F)(F)F.

What is the InChIKey of 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

The InChIKey is RRYDGNRISXXEGR-VIQWUECVSA-N. The full InChI is InChI=1S/C35H35F6N9O2/c1-16-8-23-22(11-44-48-23)24(26(16)35(39,40)41)28-27(38)29-25-31(47-33(46-29)52-15-34(5-6-34)14-49-7-4-19(36)12-49)50(17(2)13-51-32(25)45-28)18(3)21-9-20(37)10-43-30(21)42/h8-11,17-19H,4-7,12-15H2,1-3H3,(H2,42,43)(H,44,48)/t17-,18?,19?/m0/s1.

What are the key properties of 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine?

5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine has a molecular weight of 727.71 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[1-[(12S)-6-fluoro-3-[[1-[(3-fluoropyrrolidin-1-yl)methyl]cyclopropyl]methoxy]-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 176974258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).