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

C33H44FN5O2 — CID 167204611

IUPAC2-[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
SMILESCc1cncc2c1c(CC1CN(CC3CCC(C(=O)N(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C33H44FN5O2/c1-21(2)37(6)33(41)28-14-27(34)11-12-29(28)39-20-26(31-22(3)15-35-16-30(31)39)13-24-18-38(19-24)17-23-7-9-25(10-8-23)32(40)36(4)5/h11-12,14-16,20-21,23-25H,7-10,13,17-19H2,1-6H3
InChIKeyASKRLXYZLQKJNN-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.32
Rot. Bonds8

About 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

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 (PubChem CID 167204611) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167204611
Molecular FormulaC33H44FN5O2
Molecular Weight561.75 g/mol
Exact Mass561.35
IUPAC Name2-[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
SMILESCc1cncc2c1c(CC1CN(CC3CCC(C(=O)N(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C
InChIInChI=1S/C33H44FN5O2/c1-21(2)37(6)33(41)28-14-27(34)11-12-29(28)39-20-26(31-22(3)15-35-16-30(31)39)13-24-18-38(19-24)17-23-7-9-25(10-8-23)32(40)36(4)5/h11-12,14-16,20-21,23-25H,7-10,13,17-19H2,1-6H3
InChIKeyASKRLXYZLQKJNN-UHFFFAOYSA-N
XLogP5.32
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
methyl 4-[[(3R)-3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 167204437
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-2-[3-[[1-[[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]methyl]azetidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 167204995
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-[[(3R)-1-[(1-methyl-2-oxopiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205290
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
methyl 4-[(1R)-1-[3-[[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]-4-methylpyrrolo[2,3-c]pyridin-3-yl]methyl]azetidin-1-yl]ethyl]cyclohexane-1-carboxylate
CID 169016465
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
2-[3-[[(3R)-1-[[(1S,5R)-3-acetyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167204384
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cncc2c1c(CC1CN(CC3CCC(C(=O)N(C)C)CC3)C1)cn2-c1ccc(F)cc1C(=O)N(C)C(C)C.
What is the InChIKey of 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?
The InChIKey is ASKRLXYZLQKJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O2/c1-21(2)37(6)33(41)28-14-27(34)11-12-29(28)39-20-26(31-22(3)15-35-16-30(31)39)13-24-18-38(19-24)17-23-7-9-25(10-8-23)32(40)36(4)5/h11-12,14-16,20-21,23-25H,7-10,13,17-19H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 561.75 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167204611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).