2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

C28H29FN4O4 — CID 25059241

IUPAC2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)OCC(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29FN4O4/c1-16(2)15-37-28(35)32-25-21(27(34)33(3)4)10-17(12-23(25)29)18-11-20-22(14-31-26(20)30-13-18)19-8-6-7-9-24(19)36-5/h6-14,16H,15H2,1-5H3,(H,30,31)(H,32,35)
InChIKeyMHWQJZHKZXVHRA-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.95
Rot. Bonds7

About 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate

2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (PubChem CID 25059241) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
PubChem CID25059241
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)OCC(C)C)c(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C28H29FN4O4/c1-16(2)15-37-28(35)32-25-21(27(34)33(3)4)10-17(12-23(25)29)18-11-20-22(14-31-26(20)30-13-18)19-8-6-7-9-24(19)36-5/h6-14,16H,15H2,1-5H3,(H,30,31)(H,32,35)
InChIKeyMHWQJZHKZXVHRA-UHFFFAOYSA-N
XLogP5.95
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-fluoro-2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218598
4-Fluoro-2-((2-((2-methoxy-4-(1-propylpiperidin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218600
4-fluoro-2-[(2-{[2-methoxy-4-(1-propylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218601
5-(3-(2-methoxyphenyl)-1H-pyrrolo(2,3-b)pyridin-5-yl)-N,N-dimethylpyridine-3-carboxamide
CID 16750094
2-({2-[(1-acetyl-5-methoxy-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218574
2-{[2-({1-[3-(dimethylamino)propanoyl]-5-methoxy-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218585
2-Amino-5-[3-(2-methoxy-phenyl)-1h-pyrrolo[2,3-b]pyridin-5-yl]-n,n-dimethyl-benzamide
CID 16739128
4-fluoro-2-[(2-{[2-(propan-2-yloxy)-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218599
3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide
CID 23625310
2-(5-(4-(4-fluorobenzyl)piperidine-1-carbonyl)-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 10027534
N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
CID 126617627

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate (CID 25059241) is 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(NC(=O)OCC(C)C)c(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
The InChIKey is MHWQJZHKZXVHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-16(2)15-37-28(35)32-25-21(27(34)33(3)4)10-17(12-23(25)29)18-11-20-22(14-31-26(20)30-13-18)19-8-6-7-9-24(19)36-5/h6-14,16H,15H2,1-5H3,(H,30,31)(H,32,35).
What are the key properties of 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate?
2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate has a molecular weight of 504.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-(dimethylcarbamoyl)-6-fluoro-4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]carbamate is sourced from PubChem (CID 25059241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).