N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide

C20H26ClF2N5O — CID 166528458

IUPACN-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide
SMILESC=C(Nc1ccnc(C)c1)c1c(C)c(Cl)nn1CC1CCC(F)(F)CC1.NC=O
InChIInChI=1S/C19H23ClF2N4.CH3NO/c1-12-10-16(6-9-23-12)24-14(3)17-13(2)18(20)25-26(17)11-15-4-7-19(21,22)8-5-15;2-1-3/h6,9-10,15H,3-5,7-8,11H2,1-2H3,(H,23,24);1H,(H2,2,3)
InChIKeyLYLMTOLDFRTRBC-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.56
Rot. Bonds5

About N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide

N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide (PubChem CID 166528458) has the molecular formula C20H26ClF2N5O and a molecular weight of 425.91 g/mol. Its IUPAC name is N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide.

Molecular Properties

Compound NameN-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide
PubChem CID166528458
Molecular FormulaC20H26ClF2N5O
Molecular Weight425.91 g/mol
Exact Mass425.18
IUPAC NameN-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide
SMILESC=C(Nc1ccnc(C)c1)c1c(C)c(Cl)nn1CC1CCC(F)(F)CC1.NC=O
InChIInChI=1S/C19H23ClF2N4.CH3NO/c1-12-10-16(6-9-23-12)24-14(3)17-13(2)18(20)25-26(17)11-15-4-7-19(21,22)8-5-15;2-1-3/h6,9-10,15H,3-5,7-8,11H2,1-2H3,(H,23,24);1H,(H2,2,3)
InChIKeyLYLMTOLDFRTRBC-UHFFFAOYSA-N
XLogP4.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide?
The IUPAC name of N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide (CID 166528458) is N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide.
What is the SMILES notation for N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide?
The canonical SMILES for N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide is C=C(Nc1ccnc(C)c1)c1c(C)c(Cl)nn1CC1CCC(F)(F)CC1.NC=O.
What is the InChIKey of N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide?
The InChIKey is LYLMTOLDFRTRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4.CH3NO/c1-12-10-16(6-9-23-12)24-14(3)17-13(2)18(20)25-26(17)11-15-4-7-19(21,22)8-5-15;2-1-3/h6,9-10,15H,3-5,7-8,11H2,1-2H3,(H,23,24);1H,(H2,2,3).
What are the key properties of N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide?
N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide has a molecular weight of 425.91 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-1-[(4,4-difluorocyclohexyl)methyl]-4-methylpyrazol-5-yl]ethenyl]-2-methylpyridin-4-amine;formamide is sourced from PubChem (CID 166528458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).