2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

C28H37F2N7O4 — CID 162617909

IUPAC2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O4/c1-33-28(40)36-8-4-23(35-19-5-9-41-10-6-19)22(16-36)27(32)37-7-2-3-17-11-20(21(26(29)30)12-24(17)37)18(13-31)14-34-15-25(38)39/h11-14,19,26,32,35H,2-10,15-16,31H2,1H3,(H,33,40)(H,38,39)/b18-13?,32-27+,34-14+
InChIKeySNXXHVFCRYBBQO-PQFJVAJLSA-N
MW573.65 g/mol
LogP2.88
Rot. Bonds8

About 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid

2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (PubChem CID 162617909) has the molecular formula C28H37F2N7O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
PubChem CID162617909
Molecular FormulaC28H37F2N7O4
Molecular Weight573.65 g/mol
Exact Mass573.29
IUPAC Name2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc21
InChIInChI=1S/C28H37F2N7O4/c1-33-28(40)36-8-4-23(35-19-5-9-41-10-6-19)22(16-36)27(32)37-7-2-3-17-11-20(21(26(29)30)12-24(17)37)18(13-31)14-34-15-25(38)39/h11-14,19,26,32,35H,2-10,15-16,31H2,1H3,(H,33,40)(H,38,39)/b18-13?,32-27+,34-14+
InChIKeySNXXHVFCRYBBQO-PQFJVAJLSA-N
XLogP2.88
TPSA156.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[7-(1,2-difluoroethyl)-6-(6-methylhepta-1,2,3,5-tetraen-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398470
N-methyl-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398799
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836
5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091067
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
CID 154690319
1-[5-[[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-(methylamino)methyl]-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690320
5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690367
5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690387

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (CID 162617909) is 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(C(=CN)/C=N/CC(=O)O)c(C(F)F)cc21.
What is the InChIKey of 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The InChIKey is SNXXHVFCRYBBQO-PQFJVAJLSA-N. The full InChI is InChI=1S/C28H37F2N7O4/c1-33-28(40)36-8-4-23(35-19-5-9-41-10-6-19)22(16-36)27(32)37-7-2-3-17-11-20(21(26(29)30)12-24(17)37)18(13-31)14-34-15-25(38)39/h11-14,19,26,32,35H,2-10,15-16,31H2,1H3,(H,33,40)(H,38,39)/b18-13?,32-27+,34-14+.
What are the key properties of 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid has a molecular weight of 573.65 g/mol, XLogP of 2.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-2-[7-(difluoromethyl)-1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 162617909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).