(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

C25H29ClFN7O3 — CID 138682956

IUPAC(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)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(Oc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C25H29ClFN7O3/c1-2-28-23-8-22-20(11-29-23)24(15-9-31-33(12-15)13-18(36)14-35)32-34(22)17-3-5-19(6-4-17)37-25-21(27)7-16(26)10-30-25/h7-12,17-19,35-36H,2-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1
InChIKeyQNURCIHOTNZHID-JLAWEPINSA-N
MW530.00 g/mol
LogP3.83
Rot. Bonds9

About (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138682956) has the molecular formula C25H29ClFN7O3 and a molecular weight of 530.00 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID138682956
Molecular FormulaC25H29ClFN7O3
Molecular Weight530.00 g/mol
Exact Mass529.20
IUPAC Name(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)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(Oc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C25H29ClFN7O3/c1-2-28-23-8-22-20(11-29-23)24(15-9-31-33(12-15)13-18(36)14-35)32-34(22)17-3-5-19(6-4-17)37-25-21(27)7-16(26)10-30-25/h7-12,17-19,35-36H,2-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1
InChIKeyQNURCIHOTNZHID-JLAWEPINSA-N
XLogP3.83
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)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-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138682956) is (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)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-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)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(Oc2ncc(Cl)cc2F)CC1.
What is the InChIKey of (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is QNURCIHOTNZHID-JLAWEPINSA-N. The full InChI is InChI=1S/C25H29ClFN7O3/c1-2-28-23-8-22-20(11-29-23)24(15-9-31-33(12-15)13-18(36)14-35)32-34(22)17-3-5-19(6-4-17)37-25-21(27)7-16(26)10-30-25/h7-12,17-19,35-36H,2-6,13-14H2,1H3,(H,28,29)/t17?,18-,19?/m1/s1.
What are the key properties of (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 530.00 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138682956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).