2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

C23H22ClN5O2 — CID 71225606

IUPAC2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1
InChIInChI=1S/C23H22ClN5O2/c1-13-3-7-19-16(10-21(30)31)11-29(23(19)25-13)20-8-6-18(24)9-17(20)12-28-14(2)26-27-22(28)15-4-5-15/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,30,31)
InChIKeyKHDXCFXYTOEUKJ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.44
Rot. Bonds6

About 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid

2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (PubChem CID 71225606) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
PubChem CID71225606
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
SMILESCc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1
InChIInChI=1S/C23H22ClN5O2/c1-13-3-7-19-16(10-21(30)31)11-29(23(19)25-13)20-8-6-18(24)9-17(20)12-28-14(2)26-27-22(28)15-4-5-15/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,30,31)
InChIKeyKHDXCFXYTOEUKJ-UHFFFAOYSA-N
XLogP4.44
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid (CID 71225606) is 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is Cc1ccc2c(CC(=O)O)cn(-c3ccc(Cl)cc3Cn3c(C)nnc3C3CC3)c2n1.
What is the InChIKey of 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
The InChIKey is KHDXCFXYTOEUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-13-3-7-19-16(10-21(30)31)11-29(23(19)25-13)20-8-6-18(24)9-17(20)12-28-14(2)26-27-22(28)15-4-5-15/h3,6-9,11,15H,4-5,10,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid?
2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid has a molecular weight of 435.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-chloro-2-[(3-cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 71225606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).