7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline

C25H25F2N5O — CID 137371495

IUPAC7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(C)CCC(F)(F)C4)c3)cc2nn1
InChIInChI=1S/C25H25F2N5O/c1-16-4-7-20(19-12-28-32(13-19)15-24(2)8-9-25(26,27)14-24)23(29-16)18-6-5-17-11-22(33-3)31-30-21(17)10-18/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyGQWYVAIUCVRGJX-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.70
Rot. Bonds5

About 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline

7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (PubChem CID 137371495) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.

Molecular Properties

Compound Name7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
PubChem CID137371495
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(C)CCC(F)(F)C4)c3)cc2nn1
InChIInChI=1S/C25H25F2N5O/c1-16-4-7-20(19-12-28-32(13-19)15-24(2)8-9-25(26,27)14-24)23(29-16)18-6-5-17-11-22(33-3)31-30-21(17)10-18/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyGQWYVAIUCVRGJX-UHFFFAOYSA-N
XLogP5.70
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The IUPAC name of 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (CID 137371495) is 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.
What is the SMILES notation for 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The canonical SMILES for 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC4(C)CCC(F)(F)C4)c3)cc2nn1.
What is the InChIKey of 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The InChIKey is GQWYVAIUCVRGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O/c1-16-4-7-20(19-12-28-32(13-19)15-24(2)8-9-25(26,27)14-24)23(29-16)18-6-5-17-11-22(33-3)31-30-21(17)10-18/h4-7,10-13H,8-9,14-15H2,1-3H3.
What are the key properties of 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline has a molecular weight of 449.51 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[(3,3-difluoro-1-methylcyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is sourced from PubChem (CID 137371495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).