trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol

C17H21ClN6O — CID 167922124

IUPACtrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol
SMILESCn1ncc2cc(CN[C@@H]3CC(Cn4cc(Cl)cn4)C[C@H]3O)cnc21
InChIInChI=1S/C17H21ClN6O/c1-23-17-13(7-21-23)2-12(6-20-17)5-19-15-3-11(4-16(15)25)9-24-10-14(18)8-22-24/h2,6-8,10-11,15-16,19,25H,3-5,9H2,1H3/t11?,15-,16-/m1/s1
InChIKeyNFXGLNMBYVQZES-HJWAUIETSA-N
MW360.85 g/mol
LogP1.75
Rot. Bonds5

About trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol

trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol (PubChem CID 167922124) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol
PubChem CID167922124
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Nametrans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol
SMILESCn1ncc2cc(CN[C@@H]3CC(Cn4cc(Cl)cn4)C[C@H]3O)cnc21
InChIInChI=1S/C17H21ClN6O/c1-23-17-13(7-21-23)2-12(6-20-17)5-19-15-3-11(4-16(15)25)9-24-10-14(18)8-22-24/h2,6-8,10-11,15-16,19,25H,3-5,9H2,1H3/t11?,15-,16-/m1/s1
InChIKeyNFXGLNMBYVQZES-HJWAUIETSA-N
XLogP1.75
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol (CID 167922124) is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol is Cn1ncc2cc(CN[C@@H]3CC(Cn4cc(Cl)cn4)C[C@H]3O)cnc21.
What is the InChIKey of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol?
The InChIKey is NFXGLNMBYVQZES-HJWAUIETSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-23-17-13(7-21-23)2-12(6-20-17)5-19-15-3-11(4-16(15)25)9-24-10-14(18)8-22-24/h2,6-8,10-11,15-16,19,25H,3-5,9H2,1H3/t11?,15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol?
trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol has a molecular weight of 360.85 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]cyclopentan-1-ol is sourced from PubChem (CID 167922124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).