4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

C18H10ClF5N6O — CID 11633914

IUPAC4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H10ClF5N6O/c19-8-6-27-16-14(8)11(1-2-26-16)31-15-9(20)3-7(4-10(15)21)28-13-5-12(18(22,23)24)29-17(25)30-13/h1-6H,(H,26,27)(H3,25,28,29,30)
InChIKeyTUYBFSHOAFURJC-UHFFFAOYSA-N
MW456.76 g/mol
LogP5.42
Rot. Bonds4

About 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 11633914) has the molecular formula C18H10ClF5N6O and a molecular weight of 456.76 g/mol. Its IUPAC name is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID11633914
Molecular FormulaC18H10ClF5N6O
Molecular Weight456.76 g/mol
Exact Mass456.05
IUPAC Name4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Oc3ccnc4[nH]cc(Cl)c34)c(F)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H10ClF5N6O/c19-8-6-27-16-14(8)11(1-2-26-16)31-15-9(20)3-7(4-10(15)21)28-13-5-12(18(22,23)24)29-17(25)30-13/h1-6H,(H,26,27)(H3,25,28,29,30)
InChIKeyTUYBFSHOAFURJC-UHFFFAOYSA-N
XLogP5.42
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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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]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 11633914) is 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-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]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is Nc1nc(Nc2cc(F)c(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]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is TUYBFSHOAFURJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF5N6O/c19-8-6-27-16-14(8)11(1-2-26-16)31-15-9(20)3-7(4-10(15)21)28-13-5-12(18(22,23)24)29-17(25)30-13/h1-6H,(H,26,27)(H3,25,28,29,30).
What are the key properties of 4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[4-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 456.76 g/mol, XLogP of 5.42, 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]-3,5-difluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11633914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).