N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

C21H17F3N6 — CID 10295010

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccccc1-c1cc(-c2ccc[nH]2)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H17F3N6/c22-21(23,24)14-5-2-1-4-13(14)17-10-18(15-6-3-9-25-15)27-20(26-17)28-19-11-16(29-30-19)12-7-8-12/h1-6,9-12,25H,7-8H2,(H2,26,27,28,29,30)
InChIKeyJTHPWQIGFHWGEY-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.50
Rot. Bonds5

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 10295010) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID10295010
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccccc1-c1cc(-c2ccc[nH]2)nc(Nc2cc(C3CC3)[nH]n2)n1
InChIInChI=1S/C21H17F3N6/c22-21(23,24)14-5-2-1-4-13(14)17-10-18(15-6-3-9-25-15)27-20(26-17)28-19-11-16(29-30-19)12-7-8-12/h1-6,9-12,25H,7-8H2,(H2,26,27,28,29,30)
InChIKeyJTHPWQIGFHWGEY-UHFFFAOYSA-N
XLogP5.50
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 10295010) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is FC(F)(F)c1ccccc1-c1cc(-c2ccc[nH]2)nc(Nc2cc(C3CC3)[nH]n2)n1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is JTHPWQIGFHWGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6/c22-21(23,24)14-5-2-1-4-13(14)17-10-18(15-6-3-9-25-15)27-20(26-17)28-19-11-16(29-30-19)12-7-8-12/h1-6,9-12,25H,7-8H2,(H2,26,27,28,29,30).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 410.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-(1H-pyrrol-2-yl)-6-[2-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10295010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).