5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

C32H39F2N5O2 — CID 172744968

IUPAC5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)CC2)c2ccncc21
InChIInChI=1S/C32H39F2N5O2/c1-19(2)37(3)31(40)25-15-21(33)6-9-28(25)39-18-26(23-10-12-35-17-29(23)39)20-5-4-13-38(14-11-20)32(41)30-24-8-7-22(36-30)16-27(24)34/h6,9-10,12,15,17-20,22,24,27,30,36H,4-5,7-8,11,13-14,16H2,1-3H3/t20?,22-,24+,27-,30-/m0/s1
InChIKeyJPESGFKZWRAYMT-RMRMETPCSA-N
MW563.69 g/mol
LogP5.22
Rot. Bonds5

About 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 172744968) has the molecular formula C32H39F2N5O2 and a molecular weight of 563.69 g/mol. Its IUPAC name is 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
PubChem CID172744968
Molecular FormulaC32H39F2N5O2
Molecular Weight563.69 g/mol
Exact Mass563.31
IUPAC Name5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
SMILESCC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)CC2)c2ccncc21
InChIInChI=1S/C32H39F2N5O2/c1-19(2)37(3)31(40)25-15-21(33)6-9-28(25)39-18-26(23-10-12-35-17-29(23)39)20-5-4-13-38(14-11-20)32(41)30-24-8-7-22(36-30)16-27(24)34/h6,9-10,12,15,17-20,22,24,27,30,36H,4-5,7-8,11,13-14,16H2,1-3H3/t20?,22-,24+,27-,30-/m0/s1
InChIKeyJPESGFKZWRAYMT-RMRMETPCSA-N
XLogP5.22
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide with MolForge

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Related Compounds

2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 156711411
2-[3-[1-[2-(4-aminopiperidin-1-yl)ethyl]piperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 134347827
5-fluoro-2-[3-[4-(4-hydroxypiperidin-1-yl)cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 134347619
acetamide;2-[3-[1-(2-cyclohexylethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 142307185
5-fluoro-2-[3-[4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]cyclohexyl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 134347731
[4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid
CID 138708116
5-fluoro-N-methyl-2-[3-[1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 134347799
[3-[[5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclobutyl]carbamic acid
CID 134347785
5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
CID 134347759
N-ethyl-5-fluoro-2-[3-[(3R)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 134347791
N-ethyl-5-fluoro-2-[3-[(3S)-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]piperidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
CID 134347721
tert-butyl 5-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 134347669

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (CID 172744968) is 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCCN(C(=O)[C@H]3N[C@H]4CC[C@@H]3[C@@H](F)C4)CC2)c2ccncc21.
What is the InChIKey of 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?
The InChIKey is JPESGFKZWRAYMT-RMRMETPCSA-N. The full InChI is InChI=1S/C32H39F2N5O2/c1-19(2)37(3)31(40)25-15-21(33)6-9-28(25)39-18-26(23-10-12-35-17-29(23)39)20-5-4-13-38(14-11-20)32(41)30-24-8-7-22(36-30)16-27(24)34/h6,9-10,12,15,17-20,22,24,27,30,36H,4-5,7-8,11,13-14,16H2,1-3H3/t20?,22-,24+,27-,30-/m0/s1.
What are the key properties of 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?
5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 563.69 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-[1-[(1S,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 172744968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).