3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol

C32H35F4N9O3 — CID 176974876

IUPAC3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol
SMILESCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cccnc1N.OC1CCNCC1
InChIInChI=1S/C27H24F4N8O2.C5H11NO/c1-11-8-16-15(9-34-38-16)17(19(11)27(29,30)31)21-20(28)22-18-24(37-26(36-22)40-4)39(12(2)10-41-25(18)35-21)13(3)14-6-5-7-33-23(14)32;7-5-1-3-6-4-2-5/h5-9,12-13H,10H2,1-4H3,(H2,32,33)(H,34,38);5-7H,1-4H2/t12-,13?;/m0./s1
InChIKeyJXEXUCNQBCHKLO-NQJMHYHOSA-N
MW669.68 g/mol
LogP5.10
Rot. Bonds4

About 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol

3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol (PubChem CID 176974876) has the molecular formula C32H35F4N9O3 and a molecular weight of 669.68 g/mol. Its IUPAC name is 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol.

Molecular Properties

Compound Name3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol
PubChem CID176974876
Molecular FormulaC32H35F4N9O3
Molecular Weight669.68 g/mol
Exact Mass669.28
IUPAC Name3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol
SMILESCOc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cccnc1N.OC1CCNCC1
InChIInChI=1S/C27H24F4N8O2.C5H11NO/c1-11-8-16-15(9-34-38-16)17(19(11)27(29,30)31)21-20(28)22-18-24(37-26(36-22)40-4)39(12(2)10-41-25(18)35-21)13(3)14-6-5-7-33-23(14)32;7-5-1-3-6-4-2-5/h5-9,12-13H,10H2,1-4H3,(H2,32,33)(H,34,38);5-7H,1-4H2/t12-,13?;/m0./s1
InChIKeyJXEXUCNQBCHKLO-NQJMHYHOSA-N
XLogP5.10
TPSA160.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.68
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol with MolForge

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Related Compounds

US20240228512, Example 15
CID 171619477
US20240228512, Example 5
CID 171619486
US20240228512, Example 612
CID 171756639
US20240228512, Example 20
CID 171756649
US20240228512, Example 28d
CID 171756700
US20240228512, Example 28a
CID 171756721
US20240228512, Example 16
CID 171756731
US20240228512, Example 624
CID 171756792
US20240228512, Example 28c
CID 171756799
US20240228512, Example 634
CID 171756818
US20240228512, Example 10
CID 171756872
US20240228512, Example 28b
CID 171756883

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol?
The IUPAC name of 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol (CID 176974876) is 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol.
What is the SMILES notation for 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol?
The canonical SMILES for 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol is COc1nc2c3c(nc(-c4c(C(F)(F)F)c(C)cc5[nH]ncc45)c(F)c3n1)OC[C@H](C)N2C(C)c1cccnc1N.OC1CCNCC1.
What is the InChIKey of 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol?
The InChIKey is JXEXUCNQBCHKLO-NQJMHYHOSA-N. The full InChI is InChI=1S/C27H24F4N8O2.C5H11NO/c1-11-8-16-15(9-34-38-16)17(19(11)27(29,30)31)21-20(28)22-18-24(37-26(36-22)40-4)39(12(2)10-41-25(18)35-21)13(3)14-6-5-7-33-23(14)32;7-5-1-3-6-4-2-5/h5-9,12-13H,10H2,1-4H3,(H2,32,33)(H,34,38);5-7H,1-4H2/t12-,13?;/m0./s1.
What are the key properties of 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol?
3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol has a molecular weight of 669.68 g/mol, XLogP of 5.10, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(12S)-6-fluoro-3-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;piperidin-4-ol is sourced from PubChem (CID 176974876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).