2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid

C28H30N6O4 — CID 172761816

IUPAC2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
SMILESCC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)nc2)cc1C#N)c1ccccc1
InChIInChI=1S/C28H30N6O4/c1-19(20-7-3-2-4-8-20)38-27(37)31-26-21(16-29)18-34(32-26)22-10-11-24(30-17-22)33-14-6-5-9-23(33)28(12-13-28)15-25(35)36/h2-4,7-8,10-11,17-19,23H,5-6,9,12-15H2,1H3,(H,35,36)(H,31,32,37)
InChIKeyLUDCJMXEMSCUBU-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.06
Rot. Bonds8

About 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid

2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid (PubChem CID 172761816) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
PubChem CID172761816
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
SMILESCC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)nc2)cc1C#N)c1ccccc1
InChIInChI=1S/C28H30N6O4/c1-19(20-7-3-2-4-8-20)38-27(37)31-26-21(16-29)18-34(32-26)22-10-11-24(30-17-22)33-14-6-5-9-23(33)28(12-13-28)15-25(35)36/h2-4,7-8,10-11,17-19,23H,5-6,9,12-15H2,1H3,(H,35,36)(H,31,32,37)
InChIKeyLUDCJMXEMSCUBU-UHFFFAOYSA-N
XLogP5.06
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid with MolForge

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Related Compounds

2-[1-[1-[4-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172742077
2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172865947
2-[1-[1-[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]phenyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172718077
1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 90427011
1-[2-fluoro-3-[5-[4-methyl-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 172849434
1-phenylethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-methylpyrazol-5-yl]carbamate
CID 141415889
4-[[6-(2-methylpiperidin-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 82034790
5-(2-ethylpiperidin-1-yl)-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 109280798
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
CID 175138586
2-(4-methylphenyl)-4-(2-methylpiperidin-1-yl)-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 42670331
methyl (3R)-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]piperidine-3-carboxylate
CID 71266228

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid (CID 172761816) is 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid is CC(OC(=O)Nc1nn(-c2ccc(N3CCCCC3C3(CC(=O)O)CC3)nc2)cc1C#N)c1ccccc1.
What is the InChIKey of 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?
The InChIKey is LUDCJMXEMSCUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-19(20-7-3-2-4-8-20)38-27(37)31-26-21(16-29)18-34(32-26)22-10-11-24(30-17-22)33-14-6-5-9-23(33)28(12-13-28)15-25(35)36/h2-4,7-8,10-11,17-19,23H,5-6,9,12-15H2,1H3,(H,35,36)(H,31,32,37).
What are the key properties of 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid?
2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid has a molecular weight of 514.59 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[5-[4-cyano-3-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid is sourced from PubChem (CID 172761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).