1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine

C30H37F5N6O2 — CID 166058338

IUPAC1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCOc1nccc(C(F)F)c1N1CCC(NC(C)c2cn(C3CCCCO3)nc2NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C30H37F5N6O2/c1-19(38-21-11-14-40(15-12-21)26-22(27(31)32)10-13-36-29(26)42-2)23-18-41(25-9-5-6-16-43-25)39-28(23)37-17-20-7-3-4-8-24(20)30(33,34)35/h3-4,7-8,10,13,18-19,21,25,27,38H,5-6,9,11-12,14-17H2,1-2H3,(H,37,39)
InChIKeyYZGDKNVHTNCQCZ-UHFFFAOYSA-N
MW608.66 g/mol
LogP6.87
Rot. Bonds10

About 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine

1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine (PubChem CID 166058338) has the molecular formula C30H37F5N6O2 and a molecular weight of 608.66 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
PubChem CID166058338
Molecular FormulaC30H37F5N6O2
Molecular Weight608.66 g/mol
Exact Mass608.29
IUPAC Name1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
SMILESCOc1nccc(C(F)F)c1N1CCC(NC(C)c2cn(C3CCCCO3)nc2NCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C30H37F5N6O2/c1-19(38-21-11-14-40(15-12-21)26-22(27(31)32)10-13-36-29(26)42-2)23-18-41(25-9-5-6-16-43-25)39-28(23)37-17-20-7-3-4-8-24(20)30(33,34)35/h3-4,7-8,10,13,18-19,21,25,27,38H,5-6,9,11-12,14-17H2,1-2H3,(H,37,39)
InChIKeyYZGDKNVHTNCQCZ-UHFFFAOYSA-N
XLogP6.87
TPSA76.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine with MolForge

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058378
1-[2-(difluoromethyl)-6-fluorophenyl]-N-[1-[1-methyl-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine
CID 166058257
N-[1-[3-[(2-cyclopropylphenyl)methylamino]-1-methylpyrazol-4-yl]ethyl]-1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-amine
CID 166058375
(4R)-5-[1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
CID 142620249
3-[1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
CID 139331656
N-[1-[2-(trifluoromethyl)phenyl]ethyl]oxolan-3-amine
CID 80716875
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 115974989
5-chloro-2-methoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 80746872
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
N-[(3-amino-1-methylpyrazol-4-yl)methyl]-1-(2-methoxy-4-methyl-3-pyridinyl)piperidin-4-amine
CID 166058194
2,3-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-amine
CID 67421486
2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 154227419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The IUPAC name of 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine (CID 166058338) is 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The canonical SMILES for 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is COc1nccc(C(F)F)c1N1CCC(NC(C)c2cn(C3CCCCO3)nc2NCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
The InChIKey is YZGDKNVHTNCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5N6O2/c1-19(38-21-11-14-40(15-12-21)26-22(27(31)32)10-13-36-29(26)42-2)23-18-41(25-9-5-6-16-43-25)39-28(23)37-17-20-7-3-4-8-24(20)30(33,34)35/h3-4,7-8,10,13,18-19,21,25,27,38H,5-6,9,11-12,14-17H2,1-2H3,(H,37,39).
What are the key properties of 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine?
1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine has a molecular weight of 608.66 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-2-methoxy-3-pyridinyl]-N-[1-[1-(oxan-2-yl)-3-[[2-(trifluoromethyl)phenyl]methylamino]pyrazol-4-yl]ethyl]piperidin-4-amine is sourced from PubChem (CID 166058338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).