5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

C43H57FN6O2 — CID 177356467

IUPAC5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3=CCN(C(C)/C(C)=C/c4c(-n5ccc6c(c5=O)CCN6)ccnc4C)CC3)c(F)c2)CC1
InChIInChI=1S/C43H57FN6O2/c1-7-18-47(19-8-2)28-33-11-20-49(21-12-33)42(51)35-25-30(4)41(38(44)27-35)34-13-22-48(23-14-34)32(6)29(3)26-37-31(5)45-17-10-40(37)50-24-15-39-36(43(50)52)9-16-46-39/h10,13,15,17,24-27,32-33,46H,7-9,11-12,14,16,18-23,28H2,1-6H3/b29-26+
InChIKeyNQTZCQSCUVJNSD-PBBVDAKRSA-N
MW708.97 g/mol
LogP7.51
Rot. Bonds12

About 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one

5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 177356467) has the molecular formula C43H57FN6O2 and a molecular weight of 708.97 g/mol. Its IUPAC name is 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
PubChem CID177356467
Molecular FormulaC43H57FN6O2
Molecular Weight708.97 g/mol
Exact Mass708.45
IUPAC Name5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
SMILESCCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3=CCN(C(C)/C(C)=C/c4c(-n5ccc6c(c5=O)CCN6)ccnc4C)CC3)c(F)c2)CC1
InChIInChI=1S/C43H57FN6O2/c1-7-18-47(19-8-2)28-33-11-20-49(21-12-33)42(51)35-25-30(4)41(38(44)27-35)34-13-22-48(23-14-34)32(6)29(3)26-37-31(5)45-17-10-40(37)50-24-15-39-36(43(50)52)9-16-46-39/h10,13,15,17,24-27,32-33,46H,7-9,11-12,14,16,18-23,28H2,1-6H3/b29-26+
InChIKeyNQTZCQSCUVJNSD-PBBVDAKRSA-N
XLogP7.51
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.97
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one with MolForge

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Related Compounds

3-[6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177301898
potassium;[4-[[butan-2-yl(ethyl)amino]methyl]piperidin-1-yl]-[3-fluoro-5-methyl-4-[1-[(E)-3-methyl-4-[2-methyl-4-[6-(methylamino)-3-pyridinyl]-3-pyridinyl]but-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methanone;ethane;2-(6-ethyl-3-methylspiro[3H-2,1-benzoxazine-4,1'-cyclopropane]-1-yl)pentanamide
CID 177354707
3-[[5-fluoro-6-[4-[[1-[3-fluoro-5-methyl-4-[1-[[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
CID 177300976
(2E,4E)-5-[1-[(E)-4-[4-(4-amino-3-fluoro-2-oxo-1-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-2-ethenyl-N,N-dimethylhexa-2,4-dienamide;ethane
CID 177353464
[4-[1-[(E)-4-[4-[(2E,4Z)-5-amino-1-methoxy-3-(methylamino)penta-2,4-dienyl]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylphenyl]-[4-[[4-[(4-fluoro-8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)methyl]-2-methylpiperazin-1-yl]methyl]piperidin-1-yl]methanone
CID 177356624
3-[4-[4-[[1-[3-fluoro-4-[1-[(1S)-1-[4-(7-fluoro-4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methoxyanilino]piperidine-2,6-dione
CID 177300985
3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide
CID 177353406
3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
CID 177301159
4-[1-[(E)-4-[4-(5-amino-2-pyridinyl)-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,3-trimethylbenzamide
CID 177355093
3-fluoro-N,N,5-trimethyl-4-[1-[(E)-2-methyl-3-[2-methyl-4-[methyl(propyl)boranyl]-3-pyridinyl]prop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177356263
(3R)-3-[3-cyclopropyl-6-fluoro-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177302099
3-[3-cyclopropyl-5-[[4-[[1-[3-fluoro-5-methyl-4-[1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 177302400

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one (CID 177356467) is 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is CCCN(CCC)CC1CCN(C(=O)c2cc(C)c(C3=CCN(C(C)/C(C)=C/c4c(-n5ccc6c(c5=O)CCN6)ccnc4C)CC3)c(F)c2)CC1.
What is the InChIKey of 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
The InChIKey is NQTZCQSCUVJNSD-PBBVDAKRSA-N. The full InChI is InChI=1S/C43H57FN6O2/c1-7-18-47(19-8-2)28-33-11-20-49(21-12-33)42(51)35-25-30(4)41(38(44)27-35)34-13-22-48(23-14-34)32(6)29(3)26-37-31(5)45-17-10-40(37)50-24-15-39-36(43(50)52)9-16-46-39/h10,13,15,17,24-27,32-33,46H,7-9,11-12,14,16,18-23,28H2,1-6H3/b29-26+.
What are the key properties of 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one?
5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 708.97 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-3-[4-[4-[4-[(dipropylamino)methyl]piperidine-1-carbonyl]-2-fluoro-6-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methylbut-1-enyl]-2-methyl-4-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 177356467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).