(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol

C25H25ClN6O — CID 164848102

IUPAC(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol
SMILESOC1(c2cccnc2)[C@@H]2CC[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C25H25ClN6O/c26-22-8-16-10-29-32(21-12-28-31(15-21)20-5-6-20)23(16)9-24(22)30-13-18-3-4-19(14-30)25(18,33)17-2-1-7-27-11-17/h1-2,7-12,15,18-20,33H,3-6,13-14H2/t18-,19+,25?
InChIKeyHTDIYIAGCPFARO-OOEJVQDLSA-N
MW460.97 g/mol
LogP4.34
Rot. Bonds4

About (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol

(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 164848102) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID164848102
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol
SMILESOC1(c2cccnc2)[C@@H]2CC[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C25H25ClN6O/c26-22-8-16-10-29-32(21-12-28-31(15-21)20-5-6-20)23(16)9-24(22)30-13-18-3-4-19(14-30)25(18,33)17-2-1-7-27-11-17/h1-2,7-12,15,18-20,33H,3-6,13-14H2/t18-,19+,25?
InChIKeyHTDIYIAGCPFARO-OOEJVQDLSA-N
XLogP4.34
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol (CID 164848102) is (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol is OC1(c2cccnc2)[C@@H]2CC[C@H]1CN(c1cc3c(cnn3-c3cnn(C4CC4)c3)cc1Cl)C2.
What is the InChIKey of (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is HTDIYIAGCPFARO-OOEJVQDLSA-N. The full InChI is InChI=1S/C25H25ClN6O/c26-22-8-16-10-29-32(21-12-28-31(15-21)20-5-6-20)23(16)9-24(22)30-13-18-3-4-19(14-30)25(18,33)17-2-1-7-27-11-17/h1-2,7-12,15,18-20,33H,3-6,13-14H2/t18-,19+,25?.
What are the key properties of (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol?
(1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 460.97 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-chloro-1-(1-cyclopropylpyrazol-4-yl)indazol-6-yl]-8-pyridin-3-yl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 164848102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).