1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H25FN4O2 — CID 130248026

IUPAC1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25FN4O2/c1-3-25(33)31-15-5-7-20(17-31)32-23-13-14-29-16-22(23)27(30-32)19-9-11-21(12-10-19)34-24-8-4-6-18(2)26(24)28/h3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t20-/m1/s1
InChIKeyDVBVWSPFTKWVSD-HXUWFJFHSA-N
MW456.52 g/mol
LogP5.69
Rot. Bonds5

About 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130248026) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID130248026
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1
InChIInChI=1S/C27H25FN4O2/c1-3-25(33)31-15-5-7-20(17-31)32-23-13-14-29-16-22(23)27(30-32)19-9-11-21(12-10-19)34-24-8-4-6-18(2)26(24)28/h3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t20-/m1/s1
InChIKeyDVBVWSPFTKWVSD-HXUWFJFHSA-N
XLogP5.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130248026) is 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C)c4F)cc3)c3cnccc32)C1.
What is the InChIKey of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DVBVWSPFTKWVSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-3-25(33)31-15-5-7-20(17-31)32-23-13-14-29-16-22(23)27(30-32)19-9-11-21(12-10-19)34-24-8-4-6-18(2)26(24)28/h3-4,6,8-14,16,20H,1,5,7,15,17H2,2H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 456.52 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[4-(2-fluoro-3-methylphenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130248026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).