4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C18H11ClF4N6O — CID 11611897

IUPAC4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H11ClF4N6O/c19-9-7-26-16-15(9)12(3-4-25-16)30-11-2-1-8(5-10(11)20)27-14-6-13(18(21,22)23)28-17(24)29-14/h1-7H,(H,25,26)(H3,24,27,28,29)
InChIKeySZUJBLNDOWRMJP-UHFFFAOYSA-N
MW438.77 g/mol
LogP5.28
Rot. Bonds4

About 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 11611897) has the molecular formula C18H11ClF4N6O and a molecular weight of 438.77 g/mol. Its IUPAC name is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID11611897
Molecular FormulaC18H11ClF4N6O
Molecular Weight438.77 g/mol
Exact Mass438.06
IUPAC Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H11ClF4N6O/c19-9-7-26-16-15(9)12(3-4-25-16)30-11-2-1-8(5-10(11)20)27-14-6-13(18(21,22)23)28-17(24)29-14/h1-7H,(H,25,26)(H3,24,27,28,29)
InChIKeySZUJBLNDOWRMJP-UHFFFAOYSA-N
XLogP5.28
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 11611897) is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(Nc2ccc(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SZUJBLNDOWRMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N6O/c19-9-7-26-16-15(9)12(3-4-25-16)30-11-2-1-8(5-10(11)20)27-14-6-13(18(21,22)23)28-17(24)29-14/h1-7H,(H,25,26)(H3,24,27,28,29).
What are the key properties of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 438.77 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11611897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).