tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C29H34N6O3 — CID 86729198

IUPACtert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(Nc3cc(-c4ccc(OCC5CC5)c(C#N)c4)ccn3)n2)CC1
InChIInChI=1S/C29H34N6O3/c1-29(2,3)38-28(36)34-13-9-24(10-14-34)35-15-11-26(33-35)32-27-17-22(8-12-31-27)21-6-7-25(23(16-21)18-30)37-19-20-4-5-20/h6-8,11-12,15-17,20,24H,4-5,9-10,13-14,19H2,1-3H3,(H,31,32,33)
InChIKeyNOOJIIGQDSLSJG-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.92
Rot. Bonds7

About tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86729198) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID86729198
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Nametert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(Nc3cc(-c4ccc(OCC5CC5)c(C#N)c4)ccn3)n2)CC1
InChIInChI=1S/C29H34N6O3/c1-29(2,3)38-28(36)34-13-9-24(10-14-34)35-15-11-26(33-35)32-27-17-22(8-12-31-27)21-6-7-25(23(16-21)18-30)37-19-20-4-5-20/h6-8,11-12,15-17,20,24H,4-5,9-10,13-14,19H2,1-3H3,(H,31,32,33)
InChIKeyNOOJIIGQDSLSJG-UHFFFAOYSA-N
XLogP5.92
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
tert-butyl 4-[4-[[4-[4-[(1-acetylpiperidin-4-yl)methoxy]-3-isocyanophenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 123143106
2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 89434721
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[2-(trifluoromethyl)cyclopropanecarbonyl]amino]-4-pyridinyl]phenoxy]-3-fluoropiperidine-1-carboxylate
CID 140792799
tert-butyl 2-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 90332130
tert-butyl 4-[[2-fluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 24993711
2-(piperidin-4-ylmethoxy)-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]benzonitrile
CID 90338245
tert-butyl 4-[4-[[4-[3-cyano-4-[(1S,2R)-2-fluorocyclohexyl]oxyphenyl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 121249341
tert-butyl 4-[[6-cyano-4-[3-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenoxy]quinolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 67203610
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-[[2-[(5-cyanopyrazin-2-yl)amino]-5-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 59613336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86729198) is tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc(Nc3cc(-c4ccc(OCC5CC5)c(C#N)c4)ccn3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NOOJIIGQDSLSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-29(2,3)38-28(36)34-13-9-24(10-14-34)35-15-11-26(33-35)32-27-17-22(8-12-31-27)21-6-7-25(23(16-21)18-30)37-19-20-4-5-20/h6-8,11-12,15-17,20,24H,4-5,9-10,13-14,19H2,1-3H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[3-cyano-4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).