4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C20H21F3N6O2 — CID 146367123

IUPAC4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H21F3N6O2/c1-3-14(30)28-6-4-5-12(10-28)27(2)18-16(21)13-8-24-19(31)15(13)17(26-18)11-7-25-29(9-11)20(22)23/h3,7,9,12,20H,1,4-6,8,10H2,2H3,(H,24,31)
InChIKeyBQNMDOMTAPEOQL-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.34
Rot. Bonds5

About 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 146367123) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID146367123
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESC=CC(=O)N1CCCC(N(C)c2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)C1
InChIInChI=1S/C20H21F3N6O2/c1-3-14(30)28-6-4-5-12(10-28)27(2)18-16(21)13-8-24-19(31)15(13)17(26-18)11-7-25-29(9-11)20(22)23/h3,7,9,12,20H,1,4-6,8,10H2,2H3,(H,24,31)
InChIKeyBQNMDOMTAPEOQL-UHFFFAOYSA-N
XLogP2.34
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.34
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-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 146367123) is 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is C=CC(=O)N1CCCC(N(C)c2nc(-c3cnn(C(F)F)c3)c3c(c2F)CNC3=O)C1.
What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BQNMDOMTAPEOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-3-14(30)28-6-4-5-12(10-28)27(2)18-16(21)13-8-24-19(31)15(13)17(26-18)11-7-25-29(9-11)20(22)23/h3,7,9,12,20H,1,4-6,8,10H2,2H3,(H,24,31).
What are the key properties of 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 434.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoromethyl)pyrazol-4-yl]-7-fluoro-6-[methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 146367123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).