6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide

C22H23ClFN5O — CID 158344539

IUPAC6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)C(=O)C1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2
InChIInChI=1S/C22H23ClFN5O/c1-29(2)22(30)16-5-11-3-12(14(16)4-11)6-19-18(24)10-27-21(28-19)17-9-26-20-15(17)7-13(23)8-25-20/h7-12,14,16H,3-6H2,1-2H3,(H,25,26)
InChIKeyBHAVIQFACRXRQC-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.11
Rot. Bonds4

About 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide

6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 158344539) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID158344539
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)C(=O)C1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2
InChIInChI=1S/C22H23ClFN5O/c1-29(2)22(30)16-5-11-3-12(14(16)4-11)6-19-18(24)10-27-21(28-19)17-9-26-20-15(17)7-13(23)8-25-20/h7-12,14,16H,3-6H2,1-2H3,(H,25,26)
InChIKeyBHAVIQFACRXRQC-UHFFFAOYSA-N
XLogP4.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
(1S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethyl-N-methylcyclopentane-1-carboxamide
CID 59613985
3-[(1R,2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 67290515
2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158753732
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
CID 135244644
cis-(1S,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90384014
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 158668679
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913
N-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-hydroxy-2,2-dimethylpropanamide
CID 77385446

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide (CID 158344539) is 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide is CN(C)C(=O)C1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2.
What is the InChIKey of 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BHAVIQFACRXRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-29(2)22(30)16-5-11-3-12(14(16)4-11)6-19-18(24)10-27-21(28-19)17-9-26-20-15(17)7-13(23)8-25-20/h7-12,14,16H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide?
6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 158344539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).