tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C24H33N7O4 — CID 71536251

IUPACtert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)nc3)n2)CC1
InChIInChI=1S/C24H33N7O4/c1-22(2,3)35-21(33)30-12-9-24(8-11-25,10-13-30)31-15-17(19(26)32)20(29-31)28-16-6-7-18(27-14-16)23(4,5)34/h6-7,14-15,34H,8-10,12-13H2,1-5H3,(H2,26,32)(H,28,29)
InChIKeyWPNFPXDRZKUKAP-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71536251) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71536251
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)nc3)n2)CC1
InChIInChI=1S/C24H33N7O4/c1-22(2,3)35-21(33)30-12-9-24(8-11-25,10-13-30)31-15-17(19(26)32)20(29-31)28-16-6-7-18(27-14-16)23(4,5)34/h6-7,14-15,34H,8-10,12-13H2,1-5H3,(H2,26,32)(H,28,29)
InChIKeyWPNFPXDRZKUKAP-UHFFFAOYSA-N
XLogP2.99
TPSA159.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.99
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-[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-[[6-(1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536510
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-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71536251) is tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)nc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is WPNFPXDRZKUKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-22(2,3)35-21(33)30-12-9-24(8-11-25,10-13-30)31-15-17(19(26)32)20(29-31)28-16-6-7-18(27-14-16)23(4,5)34/h6-7,14-15,34H,8-10,12-13H2,1-5H3,(H2,26,32)(H,28,29).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 2.99, 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-(2-hydroxypropan-2-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).