(2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

C25H29F3N8O3 — CID 138715656

IUPAC(2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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(Oc2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H29F3N8O3/c1-2-29-21-9-20-19(11-31-21)23(15-10-32-35(12-15)13-17(38)14-37)34-36(20)16-3-5-18(6-4-16)39-22-7-8-30-24(33-22)25(26,27)28/h7-12,16-18,37-38H,2-6,13-14H2,1H3,(H,29,31)/t16?,17-,18?/m1/s1
InChIKeyRQUBHXCRMBCYGV-LXPRWKDFSA-N
MW546.55 g/mol
LogP3.45
Rot. Bonds9

About (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138715656) has the molecular formula C25H29F3N8O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID138715656
Molecular FormulaC25H29F3N8O3
Molecular Weight546.55 g/mol
Exact Mass546.23
IUPAC Name(2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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(Oc2ccnc(C(F)(F)F)n2)CC1
InChIInChI=1S/C25H29F3N8O3/c1-2-29-21-9-20-19(11-31-21)23(15-10-32-35(12-15)13-17(38)14-37)34-36(20)16-3-5-18(6-4-16)39-22-7-8-30-24(33-22)25(26,27)28/h7-12,16-18,37-38H,2-6,13-14H2,1H3,(H,29,31)/t16?,17-,18?/m1/s1
InChIKeyRQUBHXCRMBCYGV-LXPRWKDFSA-N
XLogP3.45
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138715656) is (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]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(Oc2ccnc(C(F)(F)F)n2)CC1.
What is the InChIKey of (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is RQUBHXCRMBCYGV-LXPRWKDFSA-N. The full InChI is InChI=1S/C25H29F3N8O3/c1-2-29-21-9-20-19(11-31-21)23(15-10-32-35(12-15)13-17(38)14-37)34-36(20)16-3-5-18(6-4-16)39-22-7-8-30-24(33-22)25(26,27)28/h7-12,16-18,37-38H,2-6,13-14H2,1H3,(H,29,31)/t16?,17-,18?/m1/s1.
What are the key properties of (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 546.55 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[6-(ethylamino)-1-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).