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

C33H43FN4O3 — CID 169016465

IUPACmethyl 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
SMILESCOC(=O)C1CCC([C@@H](C)N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1
InChIInChI=1S/C33H43FN4O3/c1-20(2)36(5)32(39)28-14-27(34)11-12-29(28)38-19-26(31-21(3)15-35-16-30(31)38)13-23-17-37(18-23)22(4)24-7-9-25(10-8-24)33(40)41-6/h11-12,14-16,19-20,22-25H,7-10,13,17-18H2,1-6H3/t22-,24?,25?/m1/s1
InChIKeyBPIJGIOTFOXHCO-PBGLPUTKSA-N
MW562.73 g/mol
LogP5.80
Rot. Bonds8

About 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

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 (PubChem CID 169016465) has the molecular formula C33H43FN4O3 and a molecular weight of 562.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID169016465
Molecular FormulaC33H43FN4O3
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Namemethyl 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
SMILESCOC(=O)C1CCC([C@@H](C)N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1
InChIInChI=1S/C33H43FN4O3/c1-20(2)36(5)32(39)28-14-27(34)11-12-29(28)38-19-26(31-21(3)15-35-16-30(31)38)13-23-17-37(18-23)22(4)24-7-9-25(10-8-24)33(40)41-6/h11-12,14-16,19-20,22-25H,7-10,13,17-18H2,1-6H3/t22-,24?,25?/m1/s1
InChIKeyBPIJGIOTFOXHCO-PBGLPUTKSA-N
XLogP5.80
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[[(3R)-1-[1-(3-oxocyclobutyl)ethyl]pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 167205059
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-(3,3-dimethoxycyclobutyl)-2-methylpropyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167205053
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
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-[[(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
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
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-[[(3R)-1-[(1S)-2-methoxy-1-(oxan-2-yl)ethyl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 169016397
2-[3-[[(3S)-1-[(3R)-1-(1,3-dioxolan-2-yl)-4-methylpentan-3-yl]pyrrolidin-3-yl]methyl]-4-methylpyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 167205037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCC([C@@H](C)N2CC(Cc3cn(-c4ccc(F)cc4C(=O)N(C)C(C)C)c4cncc(C)c34)C2)CC1.
What is the InChIKey of 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?
The InChIKey is BPIJGIOTFOXHCO-PBGLPUTKSA-N. The full InChI is InChI=1S/C33H43FN4O3/c1-20(2)36(5)32(39)28-14-27(34)11-12-29(28)38-19-26(31-21(3)15-35-16-30(31)38)13-23-17-37(18-23)22(4)24-7-9-25(10-8-24)33(40)41-6/h11-12,14-16,19-20,22-25H,7-10,13,17-18H2,1-6H3/t22-,24?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.73 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169016465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).