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

C25H22F4N4 — CID 137373648

IUPAC7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline
SMILESCc1ccc(-c2cnn(CC3(F)CCCC3)c2)c(-c2ccc3cc(C(F)(F)F)cnc3c2)n1
InChIInChI=1S/C25H22F4N4/c1-16-4-7-21(19-12-31-33(14-19)15-24(26)8-2-3-9-24)23(32-16)18-6-5-17-10-20(25(27,28)29)13-30-22(17)11-18/h4-7,10-14H,2-3,8-9,15H2,1H3
InChIKeyNMCDNRGMIUGGER-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.77
Rot. Bonds4

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

7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline (PubChem CID 137373648) has the molecular formula C25H22F4N4 and a molecular weight of 454.47 g/mol. Its IUPAC name is 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline
PubChem CID137373648
Molecular FormulaC25H22F4N4
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline
SMILESCc1ccc(-c2cnn(CC3(F)CCCC3)c2)c(-c2ccc3cc(C(F)(F)F)cnc3c2)n1
InChIInChI=1S/C25H22F4N4/c1-16-4-7-21(19-12-31-33(14-19)15-24(26)8-2-3-9-24)23(32-16)18-6-5-17-10-20(25(27,28)29)13-30-22(17)11-18/h4-7,10-14H,2-3,8-9,15H2,1H3
InChIKeyNMCDNRGMIUGGER-UHFFFAOYSA-N
XLogP6.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline?
The IUPAC name of 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline (CID 137373648) is 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline.
What is the SMILES notation for 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline?
The canonical SMILES for 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline is Cc1ccc(-c2cnn(CC3(F)CCCC3)c2)c(-c2ccc3cc(C(F)(F)F)cnc3c2)n1.
What is the InChIKey of 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline?
The InChIKey is NMCDNRGMIUGGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4/c1-16-4-7-21(19-12-31-33(14-19)15-24(26)8-2-3-9-24)23(32-16)18-6-5-17-10-20(25(27,28)29)13-30-22(17)11-18/h4-7,10-14H,2-3,8-9,15H2,1H3.
What are the key properties of 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline?
7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline has a molecular weight of 454.47 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[(1-fluorocyclopentyl)methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-(trifluoromethyl)quinoline is sourced from PubChem (CID 137373648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).