2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C20H12ClF3N6 — CID 25020323

IUPAC2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Cl)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H12ClF3N6/c21-14-3-1-11(2-4-14)7-28-19-29-8-12(6-25)17(30-19)16-10-27-18-15(16)5-13(9-26-18)20(22,23)24/h1-5,8-10H,7H2,(H,26,27)(H,28,29,30)
InChIKeyLEJJRJSEEYDNSJ-UHFFFAOYSA-N
MW428.81 g/mol
LogP5.18
Rot. Bonds4

About 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020323) has the molecular formula C20H12ClF3N6 and a molecular weight of 428.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020323
Molecular FormulaC20H12ClF3N6
Molecular Weight428.81 g/mol
Exact Mass428.08
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Cl)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C20H12ClF3N6/c21-14-3-1-11(2-4-14)7-28-19-29-8-12(6-25)17(30-19)16-10-27-18-15(16)5-13(9-26-18)20(22,23)24/h1-5,8-10H,7H2,(H,26,27)(H,28,29,30)
InChIKeyLEJJRJSEEYDNSJ-UHFFFAOYSA-N
XLogP5.18
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.81
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020323) is 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccc(Cl)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is LEJJRJSEEYDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N6/c21-14-3-1-11(2-4-14)7-28-19-29-8-12(6-25)17(30-19)16-10-27-18-15(16)5-13(9-26-18)20(22,23)24/h1-5,8-10H,7H2,(H,26,27)(H,28,29,30).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 428.81 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).