2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid

C24H30N6O5 — CID 86729388

IUPAC2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(CC(=O)O)cc3)n2)CC1
InChIInChI=1S/C24H30N6O5/c1-23(2,3)35-22(34)29-12-9-24(8-11-25,10-13-29)30-15-18(20(26)33)21(28-30)27-17-6-4-16(5-7-17)14-19(31)32/h4-7,15H,8-10,12-14H2,1-3H3,(H2,26,33)(H,27,28)(H,31,32)
InChIKeyKYZUAOWEMYTNAI-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.99
Rot. Bonds7

About 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid

2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid (PubChem CID 86729388) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid
PubChem CID86729388
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(CC(=O)O)cc3)n2)CC1
InChIInChI=1S/C24H30N6O5/c1-23(2,3)35-22(34)29-12-9-24(8-11-25,10-13-29)30-15-18(20(26)33)21(28-30)27-17-6-4-16(5-7-17)14-19(31)32/h4-7,15H,8-10,12-14H2,1-3H3,(H2,26,33)(H,27,28)(H,31,32)
InChIKeyKYZUAOWEMYTNAI-UHFFFAOYSA-N
XLogP2.99
TPSA163.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-Butyl 4-[4-carbamoyl-3-(phenylamino)-1H-pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536247
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248
Tert-butyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536250
Tert-butyl 4-[4-carbamoyl-3-(4-cyanoanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536252
Tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
Tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536508
Tert-butyl 4-[4-carbamoyl-3-[4-(2-hydroxypropan-2-yl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536509
Tert-butyl 4-[4-carbamoyl-3-[4-(2,2,2-trifluoroacetyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536511
tert-butyl 4-(4-carbamoyl-3-{[4-(2-methoxy-2-oxoethyl)phenyl]amino}-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729389
2-Hydroxy-1-methylethyl 4-{4-carbamoyl-3-[(4-fluorophenyl)amino]-1H-pyrazol-1-yl}-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729411
Tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462140
Tert-butyl 4-[3-(4-acetylanilino)-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462289

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid (CID 86729388) is 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(CC(=O)O)cc3)n2)CC1.
What is the InChIKey of 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid?
The InChIKey is KYZUAOWEMYTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-23(2,3)35-22(34)29-12-9-24(8-11-25,10-13-29)30-15-18(20(26)33)21(28-30)27-17-6-4-16(5-7-17)14-19(31)32/h4-7,15H,8-10,12-14H2,1-3H3,(H2,26,33)(H,27,28)(H,31,32).
What are the key properties of 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid?
2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid has a molecular weight of 482.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-carbamoyl-1-[4-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 86729388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).