1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one

C25H25ClN6O — CID 149447516

IUPAC1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
SMILESCc1cc(-n2ncc3cc(CC(=O)CC4CCN(Cc5cccnc5Cl)C4)ncc32)ccn1
InChIInChI=1S/C25H25ClN6O/c1-17-9-22(4-7-27-17)32-24-14-29-21(11-20(24)13-30-32)12-23(33)10-18-5-8-31(15-18)16-19-3-2-6-28-25(19)26/h2-4,6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1H3
InChIKeyYWYWIPNZILWJPL-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.20
Rot. Bonds7

About 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one

1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (PubChem CID 149447516) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
PubChem CID149447516
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC Name1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one
SMILESCc1cc(-n2ncc3cc(CC(=O)CC4CCN(Cc5cccnc5Cl)C4)ncc32)ccn1
InChIInChI=1S/C25H25ClN6O/c1-17-9-22(4-7-27-17)32-24-14-29-21(11-20(24)13-30-32)12-23(33)10-18-5-8-31(15-18)16-19-3-2-6-28-25(19)26/h2-4,6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1H3
InChIKeyYWYWIPNZILWJPL-UHFFFAOYSA-N
XLogP4.20
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The IUPAC name of 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one (CID 149447516) is 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one.
What is the SMILES notation for 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The canonical SMILES for 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one is Cc1cc(-n2ncc3cc(CC(=O)CC4CCN(Cc5cccnc5Cl)C4)ncc32)ccn1.
What is the InChIKey of 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
The InChIKey is YWYWIPNZILWJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-17-9-22(4-7-27-17)32-24-14-29-21(11-20(24)13-30-32)12-23(33)10-18-5-8-31(15-18)16-19-3-2-6-28-25(19)26/h2-4,6-7,9,11,13-14,18H,5,8,10,12,15-16H2,1H3.
What are the key properties of 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one?
1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one has a molecular weight of 460.97 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]propan-2-one is sourced from PubChem (CID 149447516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).