4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H21F3N8 — CID 135374677

IUPAC4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H21F3N8/c1-10-13(8-29(26-10)17(2,3)15-23-9-28(4)27-15)24-16-22-7-12(18(19,20)21)14(25-16)11-5-6-11/h7-9,11H,5-6H2,1-4H3,(H,22,24,25)
InChIKeyFQIBRALEKUCELB-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.53
Rot. Bonds5

About 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374677) has the molecular formula C18H21F3N8 and a molecular weight of 406.42 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374677
Molecular FormulaC18H21F3N8
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H21F3N8/c1-10-13(8-29(26-10)17(2,3)15-23-9-28(4)27-15)24-16-22-7-12(18(19,20)21)14(25-16)11-5-6-11/h7-9,11H,5-6H2,1-4H3,(H,22,24,25)
InChIKeyFQIBRALEKUCELB-UHFFFAOYSA-N
XLogP3.53
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374677) is 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(C)(C)c2ncn(C)n2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FQIBRALEKUCELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8/c1-10-13(8-29(26-10)17(2,3)15-23-9-28(4)27-15)24-16-22-7-12(18(19,20)21)14(25-16)11-5-6-11/h7-9,11H,5-6H2,1-4H3,(H,22,24,25).
What are the key properties of 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 406.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[3-methyl-1-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).