ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate

C18H22F2N4O2 — CID 155613366

IUPACethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2cc(NC3CCC(F)(F)CC3)c(C)n2)c1
InChIInChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-6-9-21-16(10-13)24-11-15(12(2)23-24)22-14-4-7-18(19,20)8-5-14/h6,9-11,14,22H,3-5,7-8H2,1-2H3
InChIKeyVVEQAPCEDNFVGO-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.74
Rot. Bonds5

About ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate

ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 155613366) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate
PubChem CID155613366
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nameethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-n2cc(NC3CCC(F)(F)CC3)c(C)n2)c1
InChIInChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-6-9-21-16(10-13)24-11-15(12(2)23-24)22-14-4-7-18(19,20)8-5-14/h6,9-11,14,22H,3-5,7-8H2,1-2H3
InChIKeyVVEQAPCEDNFVGO-UHFFFAOYSA-N
XLogP3.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)pyridine-4-carboxylate
CID 139300131
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
ethyl 2-[3-amino-4-[(4,4-difluorocyclohexyl)amino]phenoxy]acetate
CID 166450749
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831
ethyl 4-[(4-aminocyclohexyl)amino]-3-methylbenzoate
CID 130332687
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate
CID 71745064
ethyl 1-[4-[1-(methylamino)ethyl]-2-pyridinyl]pyrazole-4-carboxylate
CID 81498015

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate (CID 155613366) is ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-n2cc(NC3CCC(F)(F)CC3)c(C)n2)c1.
What is the InChIKey of ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate?
The InChIKey is VVEQAPCEDNFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-3-26-17(25)13-6-9-21-16(10-13)24-11-15(12(2)23-24)22-14-4-7-18(19,20)8-5-14/h6,9-11,14,22H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate?
ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4,4-difluorocyclohexyl)amino]-3-methylpyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 155613366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).