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

C19H20F4N6O — CID 168965347

IUPAC1-[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
SMILESC=CC(=O)N1CCC(c2cnc(N3CC(F)(F)C(F)(F)C3)nc2-c2ccn(C)n2)C1
InChIInChI=1S/C19H20F4N6O/c1-3-15(30)28-7-4-12(9-28)13-8-24-17(25-16(13)14-5-6-27(2)26-14)29-10-18(20,21)19(22,23)11-29/h3,5-6,8,12H,1,4,7,9-11H2,2H3
InChIKeyWIOGGIFVHBLNNG-UHFFFAOYSA-N
MW424.40 g/mol
LogP2.47
Rot. Bonds4

About 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

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 (PubChem CID 168965347) has the molecular formula C19H20F4N6O and a molecular weight of 424.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID168965347
Molecular FormulaC19H20F4N6O
Molecular Weight424.40 g/mol
Exact Mass424.16
IUPAC Name1-[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
SMILESC=CC(=O)N1CCC(c2cnc(N3CC(F)(F)C(F)(F)C3)nc2-c2ccn(C)n2)C1
InChIInChI=1S/C19H20F4N6O/c1-3-15(30)28-7-4-12(9-28)13-8-24-17(25-16(13)14-5-6-27(2)26-14)29-10-18(20,21)19(22,23)11-29/h3,5-6,8,12H,1,4,7,9-11H2,2H3
InChIKeyWIOGGIFVHBLNNG-UHFFFAOYSA-N
XLogP2.47
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-[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
1-[4-[6-(4-fluorophenyl)-4-[5-[4-[6-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)-3-pyridinyl]-1-(1-hydroxyprop-2-enyl)pyrrolidin-2-yl]-1-methylpyrazol-3-yl]-3-pyridinyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 170004856
1-[3-[3-(2-fluoro-6-hydroxyphenyl)-1,6-naphthyridin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155319217
ethane;1-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 145095603
5-tert-butyl-3-(1-prop-2-enoylpyrrolidin-3-yl)-1H-pyridin-2-one
CID 176827553

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC(c2cnc(N3CC(F)(F)C(F)(F)C3)nc2-c2ccn(C)n2)C1.
What is the InChIKey of 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?
The InChIKey is WIOGGIFVHBLNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N6O/c1-3-15(30)28-7-4-12(9-28)13-8-24-17(25-16(13)14-5-6-27(2)26-14)29-10-18(20,21)19(22,23)11-29/h3,5-6,8,12H,1,4,7,9-11H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 424.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168965347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).