tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C23H31N7O4 — CID 71536510

IUPACtert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C23H31N7O4/c1-15(31)18-6-5-16(13-26-18)27-20-17(19(25)32)14-30(28-20)23(7-10-24)8-11-29(12-9-23)21(33)34-22(2,3)4/h5-6,13-15,31H,7-9,11-12H2,1-4H3,(H2,25,32)(H,27,28)
InChIKeyFEYSECLENPHWLW-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536510) has the molecular formula C23H31N7O4 and a molecular weight of 469.55 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536510
Molecular FormulaC23H31N7O4
Molecular Weight469.55 g/mol
Exact Mass469.24
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cn1
InChIInChI=1S/C23H31N7O4/c1-15(31)18-6-5-16(13-26-18)27-20-17(19(25)32)14-30(28-20)23(7-10-24)8-11-29(12-9-23)21(33)34-22(2,3)4/h5-6,13-15,31H,7-9,11-12H2,1-4H3,(H2,25,32)(H,27,28)
InChIKeyFEYSECLENPHWLW-UHFFFAOYSA-N
XLogP2.81
TPSA159.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71535120
Tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536251
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
1-[4-(Cyanomethyl)-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537365
2,2,2-Trifluoroethyl 4-(4-carbamoyl-3-(6-(2-hydroxypropan-2-yl)pyridin-3-ylamino)-1H-pyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 86729376
2,2,2-Trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)pyridin-3-yl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89462771
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89470759
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89470760
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1R)-2,2-difluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89471042
1-[(1S,2S)-2-cyanocyclohexyl]-3-[[6-[(1S)-2,2-difluoro-1-hydroxyethyl]pyridin-3-yl]amino]pyrazole-4-carboxamide
CID 89471157
Tert-butyl 4-[4-carbamoyl-3-(pyridin-3-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536510) is tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cn1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is FEYSECLENPHWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4/c1-15(31)18-6-5-16(13-26-18)27-20-17(19(25)32)14-30(28-20)23(7-10-24)8-11-29(12-9-23)21(33)34-22(2,3)4/h5-6,13-15,31H,7-9,11-12H2,1-4H3,(H2,25,32)(H,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 469.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).