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

C22H17F4N5O3 — CID 118478956

IUPAC3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1Cc2cnn(-c3ccc(F)cn3)c2C1
InChIInChI=1S/C22H17F4N5O3/c1-12(22(24,25)26)34-17-5-3-13(7-27)20(33-2)19(17)21(32)30-10-14-8-29-31(16(14)11-30)18-6-4-15(23)9-28-18/h3-6,8-9,12H,10-11H2,1-2H3
InChIKeySQWSQGYZUYGJLH-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.77
Rot. Bonds5

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

3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478956) has the molecular formula C22H17F4N5O3 and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118478956
Molecular FormulaC22H17F4N5O3
Molecular Weight475.40 g/mol
Exact Mass475.13
IUPAC Name3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCOc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1Cc2cnn(-c3ccc(F)cn3)c2C1
InChIInChI=1S/C22H17F4N5O3/c1-12(22(24,25)26)34-17-5-3-13(7-27)20(33-2)19(17)21(32)30-10-14-8-29-31(16(14)11-30)18-6-4-15(23)9-28-18/h3-6,8-9,12H,10-11H2,1-2H3
InChIKeySQWSQGYZUYGJLH-UHFFFAOYSA-N
XLogP3.77
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478956) is 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is COc1c(C#N)ccc(OC(C)C(F)(F)F)c1C(=O)N1Cc2cnn(-c3ccc(F)cn3)c2C1.
What is the InChIKey of 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is SQWSQGYZUYGJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3/c1-12(22(24,25)26)34-17-5-3-13(7-27)20(33-2)19(17)21(32)30-10-14-8-29-31(16(14)11-30)18-6-4-15(23)9-28-18/h3-6,8-9,12H,10-11H2,1-2H3.
What are the key properties of 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 475.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118478956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).