(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

C25H28ClFN6O3 — CID 162773717

IUPAC(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H28ClFN6O3/c1-28-24-9-22-20(11-29-24)25(15-10-30-32(12-15)13-18(35)14-34)31-33(22)17-3-5-19(6-4-17)36-23-7-2-16(26)8-21(23)27/h2,7-12,17-19,34-35H,3-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1
InChIKeyCIQGHNQVQGZPKP-JLAWEPINSA-N
MW514.99 g/mol
LogP4.04
Rot. Bonds8

About (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 162773717) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID162773717
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H28ClFN6O3/c1-28-24-9-22-20(11-29-24)25(15-10-30-32(12-15)13-18(35)14-34)31-33(22)17-3-5-19(6-4-17)36-23-7-2-16(26)8-21(23)27/h2,7-12,17-19,34-35H,3-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1
InChIKeyCIQGHNQVQGZPKP-JLAWEPINSA-N
XLogP4.04
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)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-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 162773717) is (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is CNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2ccc(Cl)cc2F)CC1.
What is the InChIKey of (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is CIQGHNQVQGZPKP-JLAWEPINSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-28-24-9-22-20(11-29-24)25(15-10-30-32(12-15)13-18(35)14-34)31-33(22)17-3-5-19(6-4-17)36-23-7-2-16(26)8-21(23)27/h2,7-12,17-19,34-35H,3-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1.
What are the key properties of (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 514.99 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[4-(4-chloro-2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 162773717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).