tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate

C26H37F2N5O3 — CID 139300424

IUPACtert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCc1ccn(-c2cc(COC3CCCN(C(=O)OC(C)(C)C)C3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C26H37F2N5O3/c1-18-9-13-33(31-18)23-15-19(14-22(30-23)29-20-7-10-26(27,28)11-8-20)17-35-21-6-5-12-32(16-21)24(34)36-25(2,3)4/h9,13-15,20-21H,5-8,10-12,16-17H2,1-4H3,(H,29,30)
InChIKeyVAROCAFXDWJYPR-UHFFFAOYSA-N
MW505.61 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate

tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate (PubChem CID 139300424) has the molecular formula C26H37F2N5O3 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
PubChem CID139300424
Molecular FormulaC26H37F2N5O3
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Nametert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCc1ccn(-c2cc(COC3CCCN(C(=O)OC(C)(C)C)C3)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C26H37F2N5O3/c1-18-9-13-33(31-18)23-15-19(14-22(30-23)29-20-7-10-26(27,28)11-8-20)17-35-21-6-5-12-32(16-21)24(34)36-25(2,3)4/h9,13-15,20-21H,5-8,10-12,16-17H2,1-4H3,(H,29,30)
InChIKeyVAROCAFXDWJYPR-UHFFFAOYSA-N
XLogP5.48
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-(2-pyrazol-1-yl-3-pyridinyl)morpholine-4-carboxamide
CID 47041230
(2S)-2-(2-methylpyrazol-3-yl)-N-(2-methyl-2-pyridin-3-ylpropyl)morpholine-4-carboxamide
CID 164642327
1-[5-Fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrimidin-4-yl]-3-[(2-fluorophenyl)methyl]urea
CID 57819158
1-(1H-pyrazol-5-yl)ethyl N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 66660947
(1-methylpyrazol-3-yl)methyl N-[2-[1-[5-(4-fluorophenyl)-2-pyridinyl]piperidin-4-yl]ethyl]carbamate
CID 66660948
5-[5-(Difluoromethyl)-2-[5-[(2,6-difluorophenyl)methylamino]pyridin-2-yl]pyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one
CID 72201918
5-[1-[5-[(2,6-Difluorophenyl)methylamino]-2-pyridinyl]-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one
CID 72202357
(5R)-5-[[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706233
(5S)-5-[[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706361
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-3-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85472775
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclohexyl(ethyl)amino]-5-(2-methylpyrazol-3-yl)pyridin-3-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85472776
Tert-butyl 2-[4-[[1-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048130

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate (CID 139300424) is tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate is Cc1ccn(-c2cc(COC3CCCN(C(=O)OC(C)(C)C)C3)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The InChIKey is VAROCAFXDWJYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N5O3/c1-18-9-13-33(31-18)23-15-19(14-22(30-23)29-20-7-10-26(27,28)11-8-20)17-35-21-6-5-12-32(16-21)24(34)36-25(2,3)4/h9,13-15,20-21H,5-8,10-12,16-17H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate has a molecular weight of 505.61 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139300424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).