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

C26H29F4N7O3 — CID 138682874

IUPAC(2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H29F4N7O3/c1-2-31-22-9-21-19(11-33-22)24(15-10-34-36(12-15)13-17(39)14-38)35-37(21)16-3-5-18(6-4-16)40-25-23(27)20(7-8-32-25)26(28,29)30/h7-12,16-18,38-39H,2-6,13-14H2,1H3,(H,31,33)/t16?,17-,18?/m1/s1
InChIKeyQWUQLQFZINRTAH-LXPRWKDFSA-N
MW563.56 g/mol
LogP4.20
Rot. Bonds9

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

(2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138682874) has the molecular formula C26H29F4N7O3 and a molecular weight of 563.56 g/mol. Its IUPAC name is (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID138682874
Molecular FormulaC26H29F4N7O3
Molecular Weight563.56 g/mol
Exact Mass563.23
IUPAC Name(2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H29F4N7O3/c1-2-31-22-9-21-19(11-33-22)24(15-10-34-36(12-15)13-17(39)14-38)35-37(21)16-3-5-18(6-4-16)40-25-23(27)20(7-8-32-25)26(28,29)30/h7-12,16-18,38-39H,2-6,13-14H2,1H3,(H,31,33)/t16?,17-,18?/m1/s1
InChIKeyQWUQLQFZINRTAH-LXPRWKDFSA-N
XLogP4.20
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138682874) is (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is QWUQLQFZINRTAH-LXPRWKDFSA-N. The full InChI is InChI=1S/C26H29F4N7O3/c1-2-31-22-9-21-19(11-33-22)24(15-10-34-36(12-15)13-17(39)14-38)35-37(21)16-3-5-18(6-4-16)40-25-23(27)20(7-8-32-25)26(28,29)30/h7-12,16-18,38-39H,2-6,13-14H2,1H3,(H,31,33)/t16?,17-,18?/m1/s1.
What are the key properties of (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 563.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138682874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).