4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide

C26H22ClFN6O2 — CID 134521307

IUPAC4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C26H22ClFN6O2/c1-2-23(35)33-11-3-4-19(15-33)34-25-20(13-29-14-21(25)27)24(32-34)16-5-7-17(8-6-16)26(36)31-22-10-9-18(28)12-30-22/h2,5-10,12-14,19H,1,3-4,11,15H2,(H,30,31,36)/t19-/m1/s1
InChIKeyULYGQAYUMNLNAR-LJQANCHMSA-N
MW504.95 g/mol
LogP4.89
Rot. Bonds5

About 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide

4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide (PubChem CID 134521307) has the molecular formula C26H22ClFN6O2 and a molecular weight of 504.95 g/mol. Its IUPAC name is 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide
PubChem CID134521307
Molecular FormulaC26H22ClFN6O2
Molecular Weight504.95 g/mol
Exact Mass504.15
IUPAC Name4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3cncc(Cl)c32)C1
InChIInChI=1S/C26H22ClFN6O2/c1-2-23(35)33-11-3-4-19(15-33)34-25-20(13-29-14-21(25)27)24(32-34)16-5-7-17(8-6-16)26(36)31-22-10-9-18(28)12-30-22/h2,5-10,12-14,19H,1,3-4,11,15H2,(H,30,31,36)/t19-/m1/s1
InChIKeyULYGQAYUMNLNAR-LJQANCHMSA-N
XLogP4.89
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide (CID 134521307) is 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccc(F)cn4)cc3)c3cncc(Cl)c32)C1.
What is the InChIKey of 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
The InChIKey is ULYGQAYUMNLNAR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22ClFN6O2/c1-2-23(35)33-11-3-4-19(15-33)34-25-20(13-29-14-21(25)27)24(32-34)16-5-7-17(8-6-16)26(36)31-22-10-9-18(28)12-30-22/h2,5-10,12-14,19H,1,3-4,11,15H2,(H,30,31,36)/t19-/m1/s1.
What are the key properties of 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide?
4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide has a molecular weight of 504.95 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,3-c]pyridin-3-yl]-N-(5-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 134521307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).