7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline

C24H22F2N4 — CID 137373991

IUPAC7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C24H22F2N4/c1-15-4-7-20(19-12-28-30(14-19)13-16-9-21(25)22(26)10-16)24(29-15)18-6-5-17-3-2-8-27-23(17)11-18/h2-8,11-12,14,16,21-22H,9-10,13H2,1H3/t21-,22-/m1/s1
InChIKeyKLPJVVGCDAMFJF-FGZHOGPDSA-N
MW404.46 g/mol
LogP5.55
Rot. Bonds4

About 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline

7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline (PubChem CID 137373991) has the molecular formula C24H22F2N4 and a molecular weight of 404.46 g/mol. Its IUPAC name is 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline.

Molecular Properties

Compound Name7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
PubChem CID137373991
Molecular FormulaC24H22F2N4
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline
SMILESCc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(-c2ccc3cccnc3c2)n1
InChIInChI=1S/C24H22F2N4/c1-15-4-7-20(19-12-28-30(14-19)13-16-9-21(25)22(26)10-16)24(29-15)18-6-5-17-3-2-8-27-23(17)11-18/h2-8,11-12,14,16,21-22H,9-10,13H2,1H3/t21-,22-/m1/s1
InChIKeyKLPJVVGCDAMFJF-FGZHOGPDSA-N
XLogP5.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline?
The IUPAC name of 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline (CID 137373991) is 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline.
What is the SMILES notation for 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline?
The canonical SMILES for 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline is Cc1ccc(-c2cnn(CC3C[C@@H](F)[C@H](F)C3)c2)c(-c2ccc3cccnc3c2)n1.
What is the InChIKey of 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline?
The InChIKey is KLPJVVGCDAMFJF-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H22F2N4/c1-15-4-7-20(19-12-28-30(14-19)13-16-9-21(25)22(26)10-16)24(29-15)18-6-5-17-3-2-8-27-23(17)11-18/h2-8,11-12,14,16,21-22H,9-10,13H2,1H3/t21-,22-/m1/s1.
What are the key properties of 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline?
7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline has a molecular weight of 404.46 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[[(3R,4R)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinoline is sourced from PubChem (CID 137373991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).