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

C25H31FN4O — CID 169016427

IUPAC5-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
SMILESCc1cncc2c1c(C[C@H]1CN[C@H](C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C25H31FN4O/c1-15(2)29(5)25(31)21-10-20(26)6-7-22(21)30-14-19(9-18-8-17(4)28-12-18)24-16(3)11-27-13-23(24)30/h6-7,10-11,13-15,17-18,28H,8-9,12H2,1-5H3/t17-,18+/m1/s1
InChIKeySLBGHBOFWIEARQ-MSOLQXFVSA-N
MW422.55 g/mol
LogP4.49
Rot. Bonds5

About 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

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 (PubChem CID 169016427) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID169016427
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name5-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
SMILESCc1cncc2c1c(C[C@H]1CN[C@H](C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C25H31FN4O/c1-15(2)29(5)25(31)21-10-20(26)6-7-22(21)30-14-19(9-18-8-17(4)28-12-18)24-16(3)11-27-13-23(24)30/h6-7,10-11,13-15,17-18,28H,8-9,12H2,1-5H3/t17-,18+/m1/s1
InChIKeySLBGHBOFWIEARQ-MSOLQXFVSA-N
XLogP4.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(azetidin-3-ylmethyl)-4-chloropyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204321
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-[[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
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
2-[3-[[(3S,5S)-1-[(1-acetylpiperidin-4-yl)methyl]-5-methylpyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204788
2-[3-[[1-[(2S,4S)-1-acetyl-2-methylpiperidin-4-yl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 169016404
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc2c1c(C[C@H]1CN[C@H](C)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.
What is the InChIKey of 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?
The InChIKey is SLBGHBOFWIEARQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-15(2)29(5)25(31)21-10-20(26)6-7-22(21)30-14-19(9-18-8-17(4)28-12-18)24-16(3)11-27-13-23(24)30/h6-7,10-11,13-15,17-18,28H,8-9,12H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169016427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).