N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide

C22H17ClF4N4O — CID 171484478

IUPACN-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2c3cccnc3CC2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H17ClF4N4O/c1-12-8-13(22(25,26)27)9-20(29-12)31-18-4-3-7-28-17(18)11-19(31)21(32)30(2)14-5-6-16(24)15(23)10-14/h3-10,19H,11H2,1-2H3
InChIKeyMLTNGVGNAYFXOR-UHFFFAOYSA-N
MW464.85 g/mol
LogP5.32
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 171484478) has the molecular formula C22H17ClF4N4O and a molecular weight of 464.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
PubChem CID171484478
Molecular FormulaC22H17ClF4N4O
Molecular Weight464.85 g/mol
Exact Mass464.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2c3cccnc3CC2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C22H17ClF4N4O/c1-12-8-13(22(25,26)27)9-20(29-12)31-18-4-3-7-28-17(18)11-19(31)21(32)30(2)14-5-6-16(24)15(23)10-14/h3-10,19H,11H2,1-2H3
InChIKeyMLTNGVGNAYFXOR-UHFFFAOYSA-N
XLogP5.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.85
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide (CID 171484478) is N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N2c3cccnc3CC2C(=O)N(C)c2ccc(F)c(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide?
The InChIKey is MLTNGVGNAYFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N4O/c1-12-8-13(22(25,26)27)9-20(29-12)31-18-4-3-7-28-17(18)11-19(31)21(32)30(2)14-5-6-16(24)15(23)10-14/h3-10,19H,11H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 464.85 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 171484478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).