6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile

C20H13ClF3N5 — CID 176910200

IUPAC6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2cc(C#N)c3cnc(Cl)cc32)cc1
InChIInChI=1S/C20H13ClF3N5/c1-28-11-17(20(22,23)24)27-19(28)13-4-2-12(3-5-13)9-29-10-14(7-25)15-8-26-18(21)6-16(15)29/h2-6,8,10-11H,9H2,1H3
InChIKeyMCFIUPSPRZAJSZ-UHFFFAOYSA-N
MW415.81 g/mol
LogP5.03
Rot. Bonds3

About 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile

6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile (PubChem CID 176910200) has the molecular formula C20H13ClF3N5 and a molecular weight of 415.81 g/mol. Its IUPAC name is 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile
PubChem CID176910200
Molecular FormulaC20H13ClF3N5
Molecular Weight415.81 g/mol
Exact Mass415.08
IUPAC Name6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2cc(C#N)c3cnc(Cl)cc32)cc1
InChIInChI=1S/C20H13ClF3N5/c1-28-11-17(20(22,23)24)27-19(28)13-4-2-12(3-5-13)9-29-10-14(7-25)15-8-26-18(21)6-16(15)29/h2-6,8,10-11H,9H2,1H3
InChIKeyMCFIUPSPRZAJSZ-UHFFFAOYSA-N
XLogP5.03
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile (CID 176910200) is 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2cc(C#N)c3cnc(Cl)cc32)cc1.
What is the InChIKey of 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile?
The InChIKey is MCFIUPSPRZAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5/c1-28-11-17(20(22,23)24)27-19(28)13-4-2-12(3-5-13)9-29-10-14(7-25)15-8-26-18(21)6-16(15)29/h2-6,8,10-11H,9H2,1H3.
What are the key properties of 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile?
6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile has a molecular weight of 415.81 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrrolo[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 176910200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).