1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

C21H25F2N5O — CID 170004964

IUPAC1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(N3CCC(F)(F)CC3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C21H25F2N5O/c1-3-20(29)28-9-4-15(14-28)17-13-24-19(27-10-6-21(22,23)7-11-27)12-16(17)18-5-8-26(2)25-18/h3,5,8,12-13,15H,1,4,6-7,9-11,14H2,2H3
InChIKeyFWRRRFHXXVGGGF-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.22
Rot. Bonds4

About 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170004964) has the molecular formula C21H25F2N5O and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170004964
Molecular FormulaC21H25F2N5O
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2cnc(N3CCC(F)(F)CC3)cc2-c2ccn(C)n2)C1
InChIInChI=1S/C21H25F2N5O/c1-3-20(29)28-9-4-15(14-28)17-13-24-19(27-10-6-21(22,23)7-11-27)12-16(17)18-5-8-26(2)25-18/h3,5,8,12-13,15H,1,4,6-7,9-11,14H2,2H3
InChIKeyFWRRRFHXXVGGGF-UHFFFAOYSA-N
XLogP3.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.22
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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Related Compounds

1-[3-[6-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169043627
1-[3-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965621
1-[3-[4-(1-methylpyrazol-3-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965481
1-[3-[4-(1-methylpyrazol-3-yl)-2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 168965347
1-[3-[4-[1-(difluoromethyl)pyrrol-3-yl]-6-(4-fluorophenyl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169043539
1-[(2R)-4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 175934883
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopentyl)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 168964925
5-cyclopentyl-2-(3,3-difluorocyclopentyl)-4-(1-methylpyrazol-3-yl)pyridine
CID 174110618
3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile
CID 168965052
1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118456726
1-[(3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 169089198
1-[(3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-(1-methylpyrazol-3-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 176733173

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 170004964) is 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cnc(N3CCC(F)(F)CC3)cc2-c2ccn(C)n2)C1.
What is the InChIKey of 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FWRRRFHXXVGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O/c1-3-20(29)28-9-4-15(14-28)17-13-24-19(27-10-6-21(22,23)7-11-27)12-16(17)18-5-8-26(2)25-18/h3,5,8,12-13,15H,1,4,6-7,9-11,14H2,2H3.
What are the key properties of 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 401.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(4,4-difluoropiperidin-1-yl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170004964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).