5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine

C29H29F2N7S — CID 162598481

IUPAC5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine
SMILES[H]/N=C(\c1cc2c(-c3cccs3)ccnc2[nH]1)c1cc(C(/C=C(\C)CN2CCC(F)(F)C2)=C/NC=C)cnc1N
InChIInChI=1S/C29H29F2N7S/c1-3-34-14-19(11-18(2)16-38-9-7-29(30,31)17-38)20-12-23(27(33)36-15-20)26(32)24-13-22-21(25-5-4-10-39-25)6-8-35-28(22)37-24/h3-6,8,10-15,32,34H,1,7,9,16-17H2,2H3,(H2,33,36)(H,35,37)/b18-11+,19-14+,32-26-
InChIKeyAHSCRSDPELHXPV-KDYUCAOXSA-N
MW545.66 g/mol
LogP6.05
Rot. Bonds9

About 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine

5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine (PubChem CID 162598481) has the molecular formula C29H29F2N7S and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine
PubChem CID162598481
Molecular FormulaC29H29F2N7S
Molecular Weight545.66 g/mol
Exact Mass545.22
IUPAC Name5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine
SMILES[H]/N=C(\c1cc2c(-c3cccs3)ccnc2[nH]1)c1cc(C(/C=C(\C)CN2CCC(F)(F)C2)=C/NC=C)cnc1N
InChIInChI=1S/C29H29F2N7S/c1-3-34-14-19(11-18(2)16-38-9-7-29(30,31)17-38)20-12-23(27(33)36-15-20)26(32)24-13-22-21(25-5-4-10-39-25)6-8-35-28(22)37-24/h3-6,8,10-15,32,34H,1,7,9,16-17H2,2H3,(H2,33,36)(H,35,37)/b18-11+,19-14+,32-26-
InChIKeyAHSCRSDPELHXPV-KDYUCAOXSA-N
XLogP6.05
TPSA106.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl]-5-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-2-amine
CID 145250531
5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 162598514
N-[[3-[2-[2-amino-5-[(2E,4E,6S)-2,6-dimethyl-1-piperidin-1-ylocta-2,4,7-trien-4-yl]pyridine-3-carboximidoyl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 145247310
5-[(2E,4E,6S)-1-(3,3-difluoropyrrolidin-1-yl)-2,6-dimethylocta-2,4,7-trien-4-yl]-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 162598525
6-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2-[5-(furan-3-yl)-1,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-3-amine
CID 162598490
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 137311624
N-[[3-[2-[5-[(3E,5E)-7-(3,3-difluoropyrrolidin-1-yl)-6-methylhepta-1,3,5-trien-4-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 145245498
2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
CID 145245017
2-[(4E,5E)-4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-7-thiophen-2-yl-3H-imidazo[4,5-c]pyridine
CID 145037449
3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
CID 143359519
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine
CID 145038096
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 138603998

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine?
The IUPAC name of 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine (CID 162598481) is 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine.
What is the SMILES notation for 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine?
The canonical SMILES for 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine is [H]/N=C(\c1cc2c(-c3cccs3)ccnc2[nH]1)c1cc(C(/C=C(\C)CN2CCC(F)(F)C2)=C/NC=C)cnc1N.
What is the InChIKey of 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine?
The InChIKey is AHSCRSDPELHXPV-KDYUCAOXSA-N. The full InChI is InChI=1S/C29H29F2N7S/c1-3-34-14-19(11-18(2)16-38-9-7-29(30,31)17-38)20-12-23(27(33)36-15-20)26(32)24-13-22-21(25-5-4-10-39-25)6-8-35-28(22)37-24/h3-6,8,10-15,32,34H,1,7,9,16-17H2,2H3,(H2,33,36)(H,35,37)/b18-11+,19-14+,32-26-.
What are the key properties of 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine?
5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine has a molecular weight of 545.66 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-5-(3,3-difluoropyrrolidin-1-yl)-1-(ethenylamino)-4-methylpenta-1,3-dien-2-yl]-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-2-carboximidoyl)pyridin-2-amine is sourced from PubChem (CID 162598481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).