4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

C18H11ClF4N6O — CID 22060534

IUPAC4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H11ClF4N6O/c19-12-6-11(2-4-15(12)30-18(21,22)23)26-16-13(20)8-24-17(28-16)27-10-1-3-14-9(5-10)7-25-29-14/h1-8H,(H,25,29)(H2,24,26,27,28)
InChIKeyBFJLFJLRHVOSKI-UHFFFAOYSA-N
MW438.77 g/mol
LogP5.53
Rot. Bonds5

About 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 22060534) has the molecular formula C18H11ClF4N6O and a molecular weight of 438.77 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
PubChem CID22060534
Molecular FormulaC18H11ClF4N6O
Molecular Weight438.77 g/mol
Exact Mass438.06
IUPAC Name4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESFc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C18H11ClF4N6O/c19-12-6-11(2-4-15(12)30-18(21,22)23)26-16-13(20)8-24-17(28-16)27-10-1-3-14-9(5-10)7-25-29-14/h1-8H,(H,25,29)(H2,24,26,27,28)
InChIKeyBFJLFJLRHVOSKI-UHFFFAOYSA-N
XLogP5.53
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (CID 22060534) is 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is Fc1cnc(Nc2ccc3[nH]ncc3c2)nc1Nc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is BFJLFJLRHVOSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6O/c19-12-6-11(2-4-15(12)30-18(21,22)23)26-16-13(20)8-24-17(28-16)27-10-1-3-14-9(5-10)7-25-29-14/h1-8H,(H,25,29)(H2,24,26,27,28).
What are the key properties of 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 438.77 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22060534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).