3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline

C25H25FN4 — CID 137374137

IUPAC3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(CC3(C)CCCC3)c2)c(-c2ccc3cc(F)cnc3c2)n1
InChIInChI=1S/C25H25FN4/c1-17-5-8-22(20-13-28-30(15-20)16-25(2)9-3-4-10-25)24(29-17)19-7-6-18-11-21(26)14-27-23(18)12-19/h5-8,11-15H,3-4,9-10,16H2,1-2H3
InChIKeyPIOHYYJGPBECHA-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.19
Rot. Bonds4

About 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline

3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline (PubChem CID 137374137) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline.

Molecular Properties

Compound Name3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
PubChem CID137374137
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(CC3(C)CCCC3)c2)c(-c2ccc3cc(F)cnc3c2)n1
InChIInChI=1S/C25H25FN4/c1-17-5-8-22(20-13-28-30(15-20)16-25(2)9-3-4-10-25)24(29-17)19-7-6-18-11-21(26)14-27-23(18)12-19/h5-8,11-15H,3-4,9-10,16H2,1-2H3
InChIKeyPIOHYYJGPBECHA-UHFFFAOYSA-N
XLogP6.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The IUPAC name of 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline (CID 137374137) is 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline.
What is the SMILES notation for 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The canonical SMILES for 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline is Cc1ccc(-c2cnn(CC3(C)CCCC3)c2)c(-c2ccc3cc(F)cnc3c2)n1.
What is the InChIKey of 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
The InChIKey is PIOHYYJGPBECHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4/c1-17-5-8-22(20-13-28-30(15-20)16-25(2)9-3-4-10-25)24(29-17)19-7-6-18-11-21(26)14-27-23(18)12-19/h5-8,11-15H,3-4,9-10,16H2,1-2H3.
What are the key properties of 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline?
3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline has a molecular weight of 400.50 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[6-methyl-3-[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]-2-pyridinyl]quinoline is sourced from PubChem (CID 137374137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).