2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

C22H24ClFN4O — CID 167204321

IUPAC2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(CC2CNC2)c2c(Cl)cncc21
InChIInChI=1S/C22H24ClFN4O/c1-13(2)27(3)22(29)17-7-16(24)4-5-19(17)28-12-15(6-14-8-25-9-14)21-18(23)10-26-11-20(21)28/h4-5,7,10-14,25H,6,8-9H2,1-3H3
InChIKeyJDNOBWCHWOPXRD-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.06
Rot. Bonds5

About 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 167204321) has the molecular formula C22H24ClFN4O and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
PubChem CID167204321
Molecular FormulaC22H24ClFN4O
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC Name2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(CC2CNC2)c2c(Cl)cncc21
InChIInChI=1S/C22H24ClFN4O/c1-13(2)27(3)22(29)17-7-16(24)4-5-19(17)28-12-15(6-14-8-25-9-14)21-18(23)10-26-11-20(21)28/h4-5,7,10-14,25H,6,8-9H2,1-3H3
InChIKeyJDNOBWCHWOPXRD-UHFFFAOYSA-N
XLogP4.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-N-methyl-2-[4-methyl-3-[[(3R,5R)-5-methylpyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 169016427
5-fluoro-N-methyl-2-[4-methyl-3-[[1-(piperidin-3-ylmethyl)azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204551
5-fluoro-N-methyl-2-[4-methyl-3-[[(3S)-1-(3-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204327
5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]piperidin-4-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204618
2-[3-[[1-(2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204806
5-fluoro-N-methyl-2-[4-methyl-3-[[(3R)-1-[1-(3-oxocyclobutyl)ethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205059
5-fluoro-N-methyl-2-[4-methyl-3-[[1-[[(3S)-oxolan-3-yl]methyl]azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 169016390
3-[[4-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 167205092
5-fluoro-N-methyl-2-[4-methyl-3-[[1-(oxolan-3-ylmethyl)azetidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167204373
2-[3-[[(3S)-1-(1-acetylpiperidin-4-yl)pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204601
2-[3-[[1-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204611
2-[3-[[(3S)-1-[(2R)-2-acetamidopropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 169016445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 167204321) is 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(CC2CNC2)c2c(Cl)cncc21.
What is the InChIKey of 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is JDNOBWCHWOPXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O/c1-13(2)27(3)22(29)17-7-16(24)4-5-19(17)28-12-15(6-14-8-25-9-14)21-18(23)10-26-11-20(21)28/h4-5,7,10-14,25H,6,8-9H2,1-3H3.
What are the key properties of 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?
2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 414.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 167204321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).