4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide

C21H14Cl2F3N5O2 — CID 86712613

IUPAC4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H14Cl2F3N5O2/c22-17-16(18(23)29-11-28-17)20(33)31(7-8-32)15-9-12-5-6-30(19(12)27-10-15)14-3-1-13(2-4-14)21(24,25)26/h1-6,9-11,32H,7-8H2
InChIKeyABZLJEWBOGWLPQ-UHFFFAOYSA-N
MW496.28 g/mol
LogP4.78
Rot. Bonds5

About 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide

4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide (PubChem CID 86712613) has the molecular formula C21H14Cl2F3N5O2 and a molecular weight of 496.28 g/mol. Its IUPAC name is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
PubChem CID86712613
Molecular FormulaC21H14Cl2F3N5O2
Molecular Weight496.28 g/mol
Exact Mass495.05
IUPAC Name4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide
SMILESO=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H14Cl2F3N5O2/c22-17-16(18(23)29-11-28-17)20(33)31(7-8-32)15-9-12-5-6-30(19(12)27-10-15)14-3-1-13(2-4-14)21(24,25)26/h1-6,9-11,32H,7-8H2
InChIKeyABZLJEWBOGWLPQ-UHFFFAOYSA-N
XLogP4.78
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide (CID 86712613) is 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide is O=C(c1c(Cl)ncnc1Cl)N(CCO)c1cnc2c(ccn2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
The InChIKey is ABZLJEWBOGWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N5O2/c22-17-16(18(23)29-11-28-17)20(33)31(7-8-32)15-9-12-5-6-30(19(12)27-10-15)14-3-1-13(2-4-14)21(24,25)26/h1-6,9-11,32H,7-8H2.
What are the key properties of 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide?
4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide has a molecular weight of 496.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2-hydroxyethyl)-N-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 86712613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).