4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H19F3N6O — CID 162563891

IUPAC4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILES[H]/N=C1/C(Nc2nc(-c3cnn(C4CC4)c3)c3c(c2F)CNC3=O)CCCC1(F)F
InChIInChI=1S/C19H19F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6,8,10,12,23H,1-5,7H2,(H,24,29)(H,26,27)/b23-16-
InChIKeyMKFZWNLIWJJRPN-KQWNVCNZSA-N
MW404.40 g/mol
LogP3.28
Rot. Bonds4

About 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 162563891) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID162563891
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILES[H]/N=C1/C(Nc2nc(-c3cnn(C4CC4)c3)c3c(c2F)CNC3=O)CCCC1(F)F
InChIInChI=1S/C19H19F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6,8,10,12,23H,1-5,7H2,(H,24,29)(H,26,27)/b23-16-
InChIKeyMKFZWNLIWJJRPN-KQWNVCNZSA-N
XLogP3.28
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 162563891) is 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is [H]/N=C1/C(Nc2nc(-c3cnn(C4CC4)c3)c3c(c2F)CNC3=O)CCCC1(F)F.
What is the InChIKey of 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is MKFZWNLIWJJRPN-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H19F3N6O/c20-14-11-7-24-18(29)13(11)15(9-6-25-28(8-9)10-3-4-10)27-17(14)26-12-2-1-5-19(21,22)16(12)23/h6,8,10,12,23H,1-5,7H2,(H,24,29)(H,26,27)/b23-16-.
What are the key properties of 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 404.40 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylpyrazol-4-yl)-6-[(3,3-difluoro-2-iminocyclohexyl)amino]-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 162563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).