1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C25H25ClF2N4O2S — CID 155777087

IUPAC1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C1(c2cccc(Cl)c2F)CC1
InChIInChI=1S/C25H25ClF2N4O2S/c1-15-13-24(22(33)34,14-19-18(27)5-6-20(30-19)31-23-29-10-12-35-23)9-11-32(15)25(7-8-25)16-3-2-4-17(26)21(16)28/h2-6,10,12,15H,7-9,11,13-14H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyVEBSUWPFPRSZMU-UHFFFAOYSA-N
MW519.02 g/mol
LogP6.00
Rot. Bonds7

About 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 155777087) has the molecular formula C25H25ClF2N4O2S and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID155777087
Molecular FormulaC25H25ClF2N4O2S
Molecular Weight519.02 g/mol
Exact Mass518.14
IUPAC Name1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C1(c2cccc(Cl)c2F)CC1
InChIInChI=1S/C25H25ClF2N4O2S/c1-15-13-24(22(33)34,14-19-18(27)5-6-20(30-19)31-23-29-10-12-35-23)9-11-32(15)25(7-8-25)16-3-2-4-17(26)21(16)28/h2-6,10,12,15H,7-9,11,13-14H2,1H3,(H,33,34)(H,29,30,31)
InChIKeyVEBSUWPFPRSZMU-UHFFFAOYSA-N
XLogP6.00
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 155777087) is 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(Cc2nc(Nc3nccs3)ccc2F)(C(=O)O)CCN1C1(c2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is VEBSUWPFPRSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2S/c1-15-13-24(22(33)34,14-19-18(27)5-6-20(30-19)31-23-29-10-12-35-23)9-11-32(15)25(7-8-25)16-3-2-4-17(26)21(16)28/h2-6,10,12,15H,7-9,11,13-14H2,1H3,(H,33,34)(H,29,30,31).
What are the key properties of 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 519.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-fluorophenyl)cyclopropyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 155777087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).