6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

C49H58FN11O7 — CID 123701612

IUPAC6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1c2nc(-c3ccc(NC(=O)C4Cc5cccnc5N4C(=O)C(NC(=O)C(C)NC)C(C)C)c(C#N)c3)ccc2CC1C(=O)Nc1ccc(COC)cc1F)C(C)C
InChIInChI=1S/C49H58FN11O7/c1-25(2)40(58-44(62)27(5)52-7)48(66)60-38(21-31-11-10-18-54-42(31)60)46(64)56-36-16-13-30(20-33(36)23-51)35-17-14-32-22-39(47(65)57-37-15-12-29(24-68-9)19-34(37)50)61(43(32)55-35)49(67)41(26(3)4)59-45(63)28(6)53-8/h10-20,25-28,38-41,52-53H,21-22,24H2,1-9H3,(H,56,64)(H,57,65)(H,58,62)(H,59,63)
InChIKeyTYMOAYYRTZRTDB-UHFFFAOYSA-N
MW932.07 g/mol
LogP3.59
Rot. Bonds17

About 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide

6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 123701612) has the molecular formula C49H58FN11O7 and a molecular weight of 932.07 g/mol. Its IUPAC name is 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID123701612
Molecular FormulaC49H58FN11O7
Molecular Weight932.07 g/mol
Exact Mass931.45
IUPAC Name6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1c2nc(-c3ccc(NC(=O)C4Cc5cccnc5N4C(=O)C(NC(=O)C(C)NC)C(C)C)c(C#N)c3)ccc2CC1C(=O)Nc1ccc(COC)cc1F)C(C)C
InChIInChI=1S/C49H58FN11O7/c1-25(2)40(58-44(62)27(5)52-7)48(66)60-38(21-31-11-10-18-54-42(31)60)46(64)56-36-16-13-30(20-33(36)23-51)35-17-14-32-22-39(47(65)57-37-15-12-29(24-68-9)19-34(37)50)61(43(32)55-35)49(67)41(26(3)4)59-45(63)28(6)53-8/h10-20,25-28,38-41,52-53H,21-22,24H2,1-9H3,(H,56,64)(H,57,65)(H,58,62)(H,59,63)
InChIKeyTYMOAYYRTZRTDB-UHFFFAOYSA-N
XLogP3.59
TPSA239.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.07
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide (CID 123701612) is 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1c2nc(-c3ccc(NC(=O)C4Cc5cccnc5N4C(=O)C(NC(=O)C(C)NC)C(C)C)c(C#N)c3)ccc2CC1C(=O)Nc1ccc(COC)cc1F)C(C)C.
What is the InChIKey of 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is TYMOAYYRTZRTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN11O7/c1-25(2)40(58-44(62)27(5)52-7)48(66)60-38(21-31-11-10-18-54-42(31)60)46(64)56-36-16-13-30(20-33(36)23-51)35-17-14-32-22-39(47(65)57-37-15-12-29(24-68-9)19-34(37)50)61(43(32)55-35)49(67)41(26(3)4)59-45(63)28(6)53-8/h10-20,25-28,38-41,52-53H,21-22,24H2,1-9H3,(H,56,64)(H,57,65)(H,58,62)(H,59,63).
What are the key properties of 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide?
6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 932.07 g/mol, XLogP of 3.59, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-4-[[1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carbonyl]amino]phenyl]-N-[2-fluoro-4-(methoxymethyl)phenyl]-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 123701612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).