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

C20H19F3N8O2 — CID 58548263

IUPAC6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C20H19F3N8O2/c1-24-18(32)17-15(8-31(30-17)9-20(21,22)23)29-19(33)16-14(27-12-6-25-10-26-7-12)5-4-13(28-16)11-2-3-11/h4-8,10-11,27H,2-3,9H2,1H3,(H,24,32)(H,29,33)
InChIKeyOCQPGKJIFARXPK-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.86
Rot. Bonds7

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

6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 58548263) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID58548263
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESCNC(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C20H19F3N8O2/c1-24-18(32)17-15(8-31(30-17)9-20(21,22)23)29-19(33)16-14(27-12-6-25-10-26-7-12)5-4-13(28-16)11-2-3-11/h4-8,10-11,27H,2-3,9H2,1H3,(H,24,32)(H,29,33)
InChIKeyOCQPGKJIFARXPK-UHFFFAOYSA-N
XLogP2.86
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 58548263) is 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is CNC(=O)c1nn(CC(F)(F)F)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is OCQPGKJIFARXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-24-18(32)17-15(8-31(30-17)9-20(21,22)23)29-19(33)16-14(27-12-6-25-10-26-7-12)5-4-13(28-16)11-2-3-11/h4-8,10-11,27H,2-3,9H2,1H3,(H,24,32)(H,29,33).
What are the key properties of 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3-(methylcarbamoyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 58548263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).