6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C21H21F3N8O2 — CID 84973159

IUPAC6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCC(F)(F)F
InChIInChI=1S/C21H21F3N8O2/c1-25-20(34)18-16(10-28-32(18)7-6-21(22,23)24)31-19(33)17-15(29-13-8-26-11-27-9-13)5-4-14(30-17)12-2-3-12/h4-5,8-12,29H,2-3,6-7H2,1H3,(H,25,34)(H,31,33)
InChIKeyXJUBHXVBMWASDD-UHFFFAOYSA-N
MW474.45 g/mol
LogP3.25
Rot. Bonds8

About 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 84973159) has the molecular formula C21H21F3N8O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID84973159
Molecular FormulaC21H21F3N8O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCC(F)(F)F
InChIInChI=1S/C21H21F3N8O2/c1-25-20(34)18-16(10-28-32(18)7-6-21(22,23)24)31-19(33)17-15(29-13-8-26-11-27-9-13)5-4-14(30-17)12-2-3-12/h4-5,8-12,29H,2-3,6-7H2,1H3,(H,25,34)(H,31,33)
InChIKeyXJUBHXVBMWASDD-UHFFFAOYSA-N
XLogP3.25
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 84973159) is 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CCC(F)(F)F.
What is the InChIKey of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is XJUBHXVBMWASDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2/c1-25-20(34)18-16(10-28-32(18)7-6-21(22,23)24)31-19(33)17-15(29-13-8-26-11-27-9-13)5-4-14(30-17)12-2-3-12/h4-5,8-12,29H,2-3,6-7H2,1H3,(H,25,34)(H,31,33).
What are the key properties of 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 474.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[5-(methylcarbamoyl)-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 84973159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).