1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one

C30H34FN5O — CID 129272431

IUPAC1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one
SMILESC=C1CN(C(=O)CC(C)(C)C)Cc2[nH]c(-c3ccnc(NC(=C)C4(F)CC4)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C30H34FN5O/c1-19-17-36(25(37)16-29(3,4)5)18-23-26(19)28(34-22-9-7-6-8-10-22)27(35-23)21-11-14-32-24(15-21)33-20(2)30(31)12-13-30/h6-11,14-15,34-35H,1-2,12-13,16-18H2,3-5H3,(H,32,33)
InChIKeyUSMJSQYQQFSDOR-UHFFFAOYSA-N
MW499.63 g/mol
LogP7.04
Rot. Bonds7

About 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one

1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one (PubChem CID 129272431) has the molecular formula C30H34FN5O and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one
PubChem CID129272431
Molecular FormulaC30H34FN5O
Molecular Weight499.63 g/mol
Exact Mass499.27
IUPAC Name1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one
SMILESC=C1CN(C(=O)CC(C)(C)C)Cc2[nH]c(-c3ccnc(NC(=C)C4(F)CC4)c3)c(Nc3ccccc3)c21
InChIInChI=1S/C30H34FN5O/c1-19-17-36(25(37)16-29(3,4)5)18-23-26(19)28(34-22-9-7-6-8-10-22)27(35-23)21-11-14-32-24(15-21)33-20(2)30(31)12-13-30/h6-11,14-15,34-35H,1-2,12-13,16-18H2,3-5H3,(H,32,33)
InChIKeyUSMJSQYQQFSDOR-UHFFFAOYSA-N
XLogP7.04
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

N-[4-[3-anilino-6-(2,2-dimethylpropanoyl)-4-imino-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 137240942
2-fluoroethyl 2-(2-acetamido-4-pyridinyl)-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129246461
cis-(1S,2S)-N-[4-(3-anilino-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118613218
2-(2-acetamido-4-pyridinyl)-3-anilino-N-methyl-4-oxo-N-propyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxamide
CID 129246434
cis-(1R,2R)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluorocyclopropane-1-carboxamide
CID 118607079
N-[4-(3-anilino-6-methyl-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-fluoro-2-methylpropanamide
CID 134582075
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-2-methylsulfanylacetamide
CID 118606753
N-[4-[6-[(Z)-3-amino-2-sulfanylprop-2-enoyl]-3-anilino-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 129272989
N-[4-[6-acetyl-3-(4-fluoroanilino)-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-2-yl]-2-pyridinyl]acetamide
CID 129246571
N-[4-[3-anilino-6-(hydroxymethyl)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]acetamide;ethane;formaldehyde
CID 145208929
3-anilino-2-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-4-pyridinyl]-N,N,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-6-carboxamide
CID 134563139
(1S)-N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]pyridin-2-yl)-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 129246764

Frequently Asked Questions

What is the IUPAC name of 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one (CID 129272431) is 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one is C=C1CN(C(=O)CC(C)(C)C)Cc2[nH]c(-c3ccnc(NC(=C)C4(F)CC4)c3)c(Nc3ccccc3)c21.
What is the InChIKey of 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one?
The InChIKey is USMJSQYQQFSDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O/c1-19-17-36(25(37)16-29(3,4)5)18-23-26(19)28(34-22-9-7-6-8-10-22)27(35-23)21-11-14-32-24(15-21)33-20(2)30(31)12-13-30/h6-11,14-15,34-35H,1-2,12-13,16-18H2,3-5H3,(H,32,33).
What are the key properties of 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one?
1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one has a molecular weight of 499.63 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-anilino-2-[2-[1-(1-fluorocyclopropyl)ethenylamino]-4-pyridinyl]-4-methylidene-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 129272431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).