1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

C22H29FN8O — CID 170783050

IUPAC1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccn(C)n1)C(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1
InChIInChI=1S/C22H29FN8O/c1-5-30(14-17-8-9-28(3)27-17)21(32)16-6-10-31(11-7-16)22-24-13-18(23)19(26-22)20-15(2)12-25-29(20)4/h8-9,12-13,16H,5-7,10-11,14H2,1-4H3
InChIKeyQXLGTVYFEHHSOP-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.32
Rot. Bonds6

About 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 170783050) has the molecular formula C22H29FN8O and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
PubChem CID170783050
Molecular FormulaC22H29FN8O
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Name1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCCN(Cc1ccn(C)n1)C(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1
InChIInChI=1S/C22H29FN8O/c1-5-30(14-17-8-9-28(3)27-17)21(32)16-6-10-31(11-7-16)22-24-13-18(23)19(26-22)20-15(2)12-25-29(20)4/h8-9,12-13,16H,5-7,10-11,14H2,1-4H3
InChIKeyQXLGTVYFEHHSOP-UHFFFAOYSA-N
XLogP2.32
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170783065
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxy-N-[(2-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 170782992
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-methyl-N-[(2,3,5-trifluorophenyl)methyl]piperidine-4-carboxamide
CID 170783051
N-(cyclohexen-1-ylmethyl)-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-hydroxypiperidine-4-carboxamide
CID 170782985
N-[dideuterio-(2,3,5-trifluorophenyl)methyl]-1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxamide
CID 170782975
1-[4-(1,4-dimethylpyrazol-5-yl)-5-methylpyrimidin-2-yl]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 171748774
ethyl 2-[4-(diethylcarbamoyl)piperidin-1-yl]-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517812
1-(3,6-dimethylpyrazin-2-yl)-N,N-diethylpiperidine-4-carboxamide
CID 133469139
N-ethyl-1-(4-methoxypyrimidin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 78852719
N,N-diethyl-1-(6-methylpyrazin-2-yl)piperidine-4-carboxamide
CID 133469122
1-(5-chloro-2-pyridinyl)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylpiperidine-4-carboxamide
CID 56511645
1-cyclopropyl-2-(1-methylpyrazol-3-yl)ethanone
CID 82869983

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (CID 170783050) is 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is CCN(Cc1ccn(C)n1)C(=O)C1CCN(c2ncc(F)c(-c3c(C)cnn3C)n2)CC1.
What is the InChIKey of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is QXLGTVYFEHHSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8O/c1-5-30(14-17-8-9-28(3)27-17)21(32)16-6-10-31(11-7-16)22-24-13-18(23)19(26-22)20-15(2)12-25-29(20)4/h8-9,12-13,16H,5-7,10-11,14H2,1-4H3.
What are the key properties of 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,4-dimethylpyrazol-5-yl)-5-fluoropyrimidin-2-yl]-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 170783050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).