(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

C28H33F4N7O3 — CID 138715378

IUPAC(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H33F4N7O3/c1-4-33-23-11-21-19(13-35-23)25(16-12-36-38(14-16)15-22(40)27(2,3)41)37-39(21)17-5-7-18(8-6-17)42-26-24(29)20(9-10-34-26)28(30,31)32/h9-14,17-18,22,40-41H,4-8,15H2,1-3H3,(H,33,35)/t17?,18?,22-/m0/s1
InChIKeySFGPGPYNHQEJEK-IRZJEQJZSA-N
MW591.61 g/mol
LogP4.97
Rot. Bonds9

About (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol

(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (PubChem CID 138715378) has the molecular formula C28H33F4N7O3 and a molecular weight of 591.61 g/mol. Its IUPAC name is (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.

Molecular Properties

Compound Name(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
PubChem CID138715378
Molecular FormulaC28H33F4N7O3
Molecular Weight591.61 g/mol
Exact Mass591.26
IUPAC Name(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H33F4N7O3/c1-4-33-23-11-21-19(13-35-23)25(16-12-36-38(14-16)15-22(40)27(2,3)41)37-39(21)17-5-7-18(8-6-17)42-26-24(29)20(9-10-34-26)28(30,31)32/h9-14,17-18,22,40-41H,4-8,15H2,1-3H3,(H,33,35)/t17?,18?,22-/m0/s1
InChIKeySFGPGPYNHQEJEK-IRZJEQJZSA-N
XLogP4.97
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The IUPAC name of (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol (CID 138715378) is (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol.
What is the SMILES notation for (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The canonical SMILES for (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@H](O)C(C)(C)O)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
The InChIKey is SFGPGPYNHQEJEK-IRZJEQJZSA-N. The full InChI is InChI=1S/C28H33F4N7O3/c1-4-33-23-11-21-19(13-35-23)25(16-12-36-38(14-16)15-22(40)27(2,3)41)37-39(21)17-5-7-18(8-6-17)42-26-24(29)20(9-10-34-26)28(30,31)32/h9-14,17-18,22,40-41H,4-8,15H2,1-3H3,(H,33,35)/t17?,18?,22-/m0/s1.
What are the key properties of (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol?
(2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol has a molecular weight of 591.61 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 138715378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).