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

C23H31F2N5O3 — CID 139319789

IUPACmethyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1
InChIInChI=1S/C23H31F2N5O3/c1-16-7-11-30(28-16)21-13-17(15-33-19-4-3-10-29(14-19)22(31)32-2)12-20(27-21)26-18-5-8-23(24,25)9-6-18/h7,11-13,18-19H,3-6,8-10,14-15H2,1-2H3,(H,26,27)
InChIKeyMCLFTXDMOONKMT-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.31
Rot. Bonds6

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

methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate (PubChem CID 139319789) has the molecular formula C23H31F2N5O3 and a molecular weight of 463.53 g/mol. Its IUPAC name is methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
PubChem CID139319789
Molecular FormulaC23H31F2N5O3
Molecular Weight463.53 g/mol
Exact Mass463.24
IUPAC Namemethyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1
InChIInChI=1S/C23H31F2N5O3/c1-16-7-11-30(28-16)21-13-17(15-33-19-4-3-10-29(14-19)22(31)32-2)12-20(27-21)26-18-5-8-23(24,25)9-6-18/h7,11-13,18-19H,3-6,8-10,14-15H2,1-2H3,(H,26,27)
InChIKeyMCLFTXDMOONKMT-UHFFFAOYSA-N
XLogP4.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 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

US10202371, Example 4
CID 75201316
US10202371, Example 5
CID 75201318
ethyl 1-[2-[[(3S)-1-(dimethylcarbamoyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4-[(E)-2-phenylethenyl]pyrazole-3-carboxylate
CID 178307364
ethyl 1-[2-[[(3R)-1-(dimethylcarbamoyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4-[(E)-2-phenylethenyl]pyrazole-3-carboxylate
CID 178312817
2-(4-fluorophenyl)-N-(2-pyrazol-1-yl-3-pyridinyl)morpholine-4-carboxamide
CID 47041230
(2R)-2-(4-fluorophenyl)-4-[6-(4-methylpyrazol-1-yl)-2-pyridinyl]morpholine
CID 96542895
N-cyclohexyl-2-[(2-methylpyrazol-3-yl)methoxy]-N-(5-methyl-2-pyridinyl)acetamide
CID 121527290
(2R)-N-[[2-(ethylamino)-4-pyridinyl]methyl]-2-(pyrazol-1-ylmethyl)morpholine-4-carboxamide
CID 164635676
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate (CID 139319789) is methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate is COC(=O)N1CCCC(OCc2cc(NC3CCC(F)(F)CC3)nc(-n3ccc(C)n3)c2)C1.
What is the InChIKey of methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
The InChIKey is MCLFTXDMOONKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3/c1-16-7-11-30(28-16)21-13-17(15-33-19-4-3-10-29(14-19)22(31)32-2)12-20(27-21)26-18-5-8-23(24,25)9-6-18/h7,11-13,18-19H,3-6,8-10,14-15H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate?
methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 139319789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).