N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C17H16F3N9O3 — CID 54761816

IUPACN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(OCC(F)(F)F)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C17H16F3N9O3/c1-21-16(31)13-10(5-25-29(13)2)27-15(30)12-14(26-9-3-22-8-23-4-9)24-6-11(28-12)32-7-17(18,19)20/h3-6,8H,7H2,1-2H3,(H,21,31)(H,24,26)(H,27,30)
InChIKeyWIHKTQSSNSFXBG-UHFFFAOYSA-N
MW451.37 g/mol
LogP1.30
Rot. Bonds7

About N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 54761816) has the molecular formula C17H16F3N9O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID54761816
Molecular FormulaC17H16F3N9O3
Molecular Weight451.37 g/mol
Exact Mass451.13
IUPAC NameN-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(OCC(F)(F)F)cnc2Nc2cncnc2)cnn1C
InChIInChI=1S/C17H16F3N9O3/c1-21-16(31)13-10(5-25-29(13)2)27-15(30)12-14(26-9-3-22-8-23-4-9)24-6-11(28-12)32-7-17(18,19)20/h3-6,8H,7H2,1-2H3,(H,21,31)(H,24,26)(H,27,30)
InChIKeyWIHKTQSSNSFXBG-UHFFFAOYSA-N
XLogP1.30
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[[cyclopropylidene-[3-(pyrimidin-5-ylamino)-6-pyrrolidin-1-ylpyrazin-2-yl]methyl]amino]-N,1-dimethylpyrazole-5-carboxamide
CID 70650578
6-cyclopropyl-N-[5-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548414
6-cyclopropyl-N-[1-methyl-5-[methyl(oxan-4-yl)carbamoyl]pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548367
6-cyclopropyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54759834
[2-cyclopropyl-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]carbamate
CID 130443150
4-[1-[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl]ethenylamino]-1-ethyl-N-methylpyrazole-5-carboxamide
CID 130458716
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[(2-methoxy-2-methylpropyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
CID 130443099
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[5-[cyclopropyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]carbamate
CID 130443112
6-cyclopropyl-N-[5-(2-fluoroethylcarbamoyl)-1-methylpyrazol-4-yl]-5-(oxolan-2-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54760024
6-cyclopropyl-N-[6-cyclopropyl-2-(methylcarbamoyl)-3-pyridinyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548335
6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 158642151
[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazin-2-yl] N-[1-methyl-5-[methyl(oxetan-3-yl)carbamoyl]pyrazol-4-yl]carbamate
CID 130443179

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 54761816) is N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(OCC(F)(F)F)cnc2Nc2cncnc2)cnn1C.
What is the InChIKey of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is WIHKTQSSNSFXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N9O3/c1-21-16(31)13-10(5-25-29(13)2)27-15(30)12-14(26-9-3-22-8-23-4-9)24-6-11(28-12)32-7-17(18,19)20/h3-6,8H,7H2,1-2H3,(H,21,31)(H,24,26)(H,27,30).
What are the key properties of N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 451.37 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)-6-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 54761816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).