(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol

C32H33F4N9O3 — CID 176974482

IUPAC(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@H]5CNCC[C@@H]5O)nc4c2F)N([C@H](C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F
InChIInChI=1S/C32H33F4N9O3/c1-14-9-20-19(11-40-44-20)22(24(14)32(34,35)36)26-25(33)27-23-29(43-31(42-27)48-13-17-10-38-8-6-21(17)46)45(15(2)12-47-30(23)41-26)16(3)18-5-4-7-39-28(18)37/h4-5,7,9,11,15-17,21,38,46H,6,8,10,12-13H2,1-3H3,(H2,37,39)(H,40,44)/t15-,16+,17-,21-/m0/s1
InChIKeyFJTKKFUWXCKZHN-DLRJPAPCSA-N
MW667.67 g/mol
LogP4.71
Rot. Bonds6

About (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol

(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol (PubChem CID 176974482) has the molecular formula C32H33F4N9O3 and a molecular weight of 667.67 g/mol. Its IUPAC name is (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol
PubChem CID176974482
Molecular FormulaC32H33F4N9O3
Molecular Weight667.67 g/mol
Exact Mass667.26
IUPAC Name(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol
SMILESCc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@H]5CNCC[C@@H]5O)nc4c2F)N([C@H](C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F
InChIInChI=1S/C32H33F4N9O3/c1-14-9-20-19(11-40-44-20)22(24(14)32(34,35)36)26-25(33)27-23-29(43-31(42-27)48-13-17-10-38-8-6-21(17)46)45(15(2)12-47-30(23)41-26)16(3)18-5-4-7-39-28(18)37/h4-5,7,9,11,15-17,21,38,46H,6,8,10,12-13H2,1-3H3,(H2,37,39)(H,40,44)/t15-,16+,17-,21-/m0/s1
InChIKeyFJTKKFUWXCKZHN-DLRJPAPCSA-N
XLogP4.71
TPSA160.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.67
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol with MolForge

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Related Compounds

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
US20240228512, Example 22
CID 171756937
US20240228512, Example 625
CID 172056625
US20250034173, Example 47
CID 172194164

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol?
The IUPAC name of (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol (CID 176974482) is (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol.
What is the SMILES notation for (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol?
The canonical SMILES for (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol is Cc1cc2[nH]ncc2c(-c2nc3c4c(nc(OC[C@@H]5CNCC[C@@H]5O)nc4c2F)N([C@H](C)c2cccnc2N)[C@@H](C)CO3)c1C(F)(F)F.
What is the InChIKey of (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol?
The InChIKey is FJTKKFUWXCKZHN-DLRJPAPCSA-N. The full InChI is InChI=1S/C32H33F4N9O3/c1-14-9-20-19(11-40-44-20)22(24(14)32(34,35)36)26-25(33)27-23-29(43-31(42-27)48-13-17-10-38-8-6-21(17)46)45(15(2)12-47-30(23)41-26)16(3)18-5-4-7-39-28(18)37/h4-5,7,9,11,15-17,21,38,46H,6,8,10,12-13H2,1-3H3,(H2,37,39)(H,40,44)/t15-,16+,17-,21-/m0/s1.
What are the key properties of (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol?
(3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol has a molecular weight of 667.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[[(12S)-13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-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-3-yl]oxymethyl]piperidin-4-ol is sourced from PubChem (CID 176974482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).