1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid

C19H18ClF2N3O3 — CID 178142750

IUPAC1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Cl)n2)CC1
InChIInChI=1S/C19H18ClF2N3O3/c20-16-17(23-10-15(24-16)19(5-6-19)18(26)27)25-7-3-12(4-8-25)28-14-2-1-11(21)9-13(14)22/h1-2,9-10,12H,3-8H2,(H,26,27)
InChIKeyNBZCIVFEDGQROW-UHFFFAOYSA-N
MW409.82 g/mol
LogP3.57
Rot. Bonds5

About 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid

1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 178142750) has the molecular formula C19H18ClF2N3O3 and a molecular weight of 409.82 g/mol. Its IUPAC name is 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid
PubChem CID178142750
Molecular FormulaC19H18ClF2N3O3
Molecular Weight409.82 g/mol
Exact Mass409.10
IUPAC Name1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Cl)n2)CC1
InChIInChI=1S/C19H18ClF2N3O3/c20-16-17(23-10-15(24-16)19(5-6-19)18(26)27)25-7-3-12(4-8-25)28-14-2-1-11(21)9-13(14)22/h1-2,9-10,12H,3-8H2,(H,26,27)
InChIKeyNBZCIVFEDGQROW-UHFFFAOYSA-N
XLogP3.57
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-(1-methylsulfonylcyclopropyl)pyrazine
CID 178142745
ethyl 1-[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylate
CID 178142731
3-chloro-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazine
CID 118310232
1-[5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carbonitrile
CID 178142759
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-fluoropyrido[3,4-b]pyrazine
CID 90038113
N-[6-(1-cyanocyclopropyl)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 178142815
methyl 5-amino-4-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyridine-2-carboxylate
CID 150983150
3-[5-cyano-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-pyridinyl]-6-methylpyridine-2-carboxamide
CID 135349444
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 172680077
2-(cyclopropylamino)-3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide
CID 90038977
3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
CID 118309503
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 112836518

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid (CID 178142750) is 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cnc(N3CCC(Oc4ccc(F)cc4F)CC3)c(Cl)n2)CC1.
What is the InChIKey of 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is NBZCIVFEDGQROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O3/c20-16-17(23-10-15(24-16)19(5-6-19)18(26)27)25-7-3-12(4-8-25)28-14-2-1-11(21)9-13(14)22/h1-2,9-10,12H,3-8H2,(H,26,27).
What are the key properties of 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid?
1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 409.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178142750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).