3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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

C32H33F4N9O2 — CID 176974552

IUPAC3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCCNC5)nc4c2F)N(C(C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F
InChIInChI=1S/C32H33F4N9O2/c1-15-10-21-20(12-40-44-21)22(24(15)32(34,35)36)26-25(33)27-23-29(43-31(42-27)47-14-18-6-4-8-38-11-18)45(16(2)13-46-30(23)41-26)17(3)19-7-5-9-39-28(19)37/h5,7,9-10,12,16-18,38H,4,6,8,11,13-14H2,1-3H3,(H2,37,39)(H,40,44)/t16-,17?,18?/m0/s1
InChIKeyCACAAQKCZJHIRX-AOCRQIFASA-N
MW651.67 g/mol
LogP5.74
Rot. Bonds6

About 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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

3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 176974552) has the molecular formula C32H33F4N9O2 and a molecular weight of 651.67 g/mol. Its IUPAC name is 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 Name3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 CID176974552
Molecular FormulaC32H33F4N9O2
Molecular Weight651.67 g/mol
Exact Mass651.27
IUPAC Name3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OCC5CCCNC5)nc4c2F)N(C(C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F
InChIInChI=1S/C32H33F4N9O2/c1-15-10-21-20(12-40-44-21)22(24(15)32(34,35)36)26-25(33)27-23-29(43-31(42-27)47-14-18-6-4-8-38-11-18)45(16(2)13-46-30(23)41-26)17(3)19-7-5-9-39-28(19)37/h5,7,9-10,12,16-18,38H,4,6,8,11,13-14H2,1-3H3,(H2,37,39)(H,40,44)/t16-,17?,18?/m0/s1
InChIKeyCACAAQKCZJHIRX-AOCRQIFASA-N
XLogP5.74
TPSA139.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.67
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 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 8
CID 171756674
US20240228512, Example 28d
CID 171756700
US20240228512, Example 26
CID 171756706
US20240228512, Example 28a
CID 171756721
US20240228512, Example 16
CID 171756731
US20240228512, Example 627
CID 171756756
US20240228512, Example 31
CID 171756759
US20240228512, Example 624
CID 171756792

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 176974552) is 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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(OCC5CCCNC5)nc4c2F)N(C(C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F.
What is the InChIKey of 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 CACAAQKCZJHIRX-AOCRQIFASA-N. The full InChI is InChI=1S/C32H33F4N9O2/c1-15-10-21-20(12-40-44-21)22(24(15)32(34,35)36)26-25(33)27-23-29(43-31(42-27)47-14-18-6-4-8-38-11-18)45(16(2)13-46-30(23)41-26)17(3)19-7-5-9-39-28(19)37/h5,7,9-10,12,16-18,38H,4,6,8,11,13-14H2,1-3H3,(H2,37,39)(H,40,44)/t16-,17?,18?/m0/s1.
What are the key properties of 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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?
3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 651.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(12S)-6-fluoro-12-methyl-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-3-(piperidin-3-ylmethoxy)-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 176974552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).