3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C23H19F4N5O4 — CID 123974001

IUPAC3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1ncc(-n2cc3c(n2)CN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1F
InChIInChI=1S/C23H19F4N5O4/c1-12(23(25,26)27)36-18-5-4-13(7-28)20(34-2)19(18)22(33)31-9-14-10-32(30-17(14)11-31)15-6-16(24)21(35-3)29-8-15/h4-6,8,10,12H,9,11H2,1-3H3
InChIKeyVOCNGCBYOFQFCQ-UHFFFAOYSA-N
MW505.43 g/mol
LogP3.78
Rot. Bonds6

About 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 123974001) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID123974001
Molecular FormulaC23H19F4N5O4
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1ncc(-n2cc3c(n2)CN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1F
InChIInChI=1S/C23H19F4N5O4/c1-12(23(25,26)27)36-18-5-4-13(7-28)20(34-2)19(18)22(33)31-9-14-10-32(30-17(14)11-31)15-6-16(24)21(35-3)29-8-15/h4-6,8,10,12H,9,11H2,1-3H3
InChIKeyVOCNGCBYOFQFCQ-UHFFFAOYSA-N
XLogP3.78
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 123974001) is 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1ncc(-n2cc3c(n2)CN(C(=O)c2c(OC(C)C(F)(F)F)ccc(C#N)c2OC)C3)cc1F.
What is the InChIKey of 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is VOCNGCBYOFQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c1-12(23(25,26)27)36-18-5-4-13(7-28)20(34-2)19(18)22(33)31-9-14-10-32(30-17(14)11-31)15-6-16(24)21(35-3)29-8-15/h4-6,8,10,12H,9,11H2,1-3H3.
What are the key properties of 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 505.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-6-methoxy-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 123974001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).