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

C20H20F3N7O — CID 165415066

IUPAC6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccn(CCCC(F)(F)F)n1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)7-1-8-30-9-6-17(29-30)28-19(31)18-16(26-14-10-24-12-25-11-14)5-4-15(27-18)13-2-3-13/h4-6,9-13,26H,1-3,7-8H2,(H,28,29,31)
InChIKeyCEOFXGCSQBMICX-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.28
Rot. Bonds8

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

6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 165415066) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide
PubChem CID165415066
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide
SMILESO=C(Nc1ccn(CCCC(F)(F)F)n1)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C20H20F3N7O/c21-20(22,23)7-1-8-30-9-6-17(29-30)28-19(31)18-16(26-14-10-24-12-25-11-14)5-4-15(27-18)13-2-3-13/h4-6,9-13,26H,1-3,7-8H2,(H,28,29,31)
InChIKeyCEOFXGCSQBMICX-UHFFFAOYSA-N
XLogP4.28
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide (CID 165415066) is 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide is O=C(Nc1ccn(CCCC(F)(F)F)n1)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide?
The InChIKey is CEOFXGCSQBMICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c21-20(22,23)7-1-8-30-9-6-17(29-30)28-19(31)18-16(26-14-10-24-12-25-11-14)5-4-15(27-18)13-2-3-13/h4-6,9-13,26H,1-3,7-8H2,(H,28,29,31).
What are the key properties of 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide?
6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[1-(4,4,4-trifluorobutyl)pyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 165415066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).