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

C29H40F2N6O4 — CID 167386277

IUPAC2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILESCNC(=O)N1CCC(NC2CCOCC2)=C(C(C)N2CCCc3cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc32)C1
InChIInChI=1S/C29H40F2N6O4/c1-18(24-17-36(29(40)33-2)9-5-25(24)35-21-6-10-41-11-7-21)37-8-3-4-19-12-22(23(28(30)31)13-26(19)37)20(14-32)15-34-16-27(38)39/h12-15,18,21,28,35H,3-11,16-17,32H2,1-2H3,(H,33,40)(H,38,39)/b20-14+,34-15+
InChIKeyHJFVWXPWNBJXGP-FDFAZKQUSA-N
MW574.67 g/mol
LogP3.29
Rot. Bonds9

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

2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (PubChem CID 167386277) has the molecular formula C29H40F2N6O4 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
PubChem CID167386277
Molecular FormulaC29H40F2N6O4
Molecular Weight574.67 g/mol
Exact Mass574.31
IUPAC Name2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid
SMILESCNC(=O)N1CCC(NC2CCOCC2)=C(C(C)N2CCCc3cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc32)C1
InChIInChI=1S/C29H40F2N6O4/c1-18(24-17-36(29(40)33-2)9-5-25(24)35-21-6-10-41-11-7-21)37-8-3-4-19-12-22(23(28(30)31)13-26(19)37)20(14-32)15-34-16-27(38)39/h12-15,18,21,28,35H,3-11,16-17,32H2,1-2H3,(H,33,40)(H,38,39)/b20-14+,34-15+
InChIKeyHJFVWXPWNBJXGP-FDFAZKQUSA-N
XLogP3.29
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid (CID 167386277) is 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is CNC(=O)N1CCC(NC2CCOCC2)=C(C(C)N2CCCc3cc(C(=C/N)/C=N/CC(=O)O)c(C(F)F)cc32)C1.
What is the InChIKey of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
The InChIKey is HJFVWXPWNBJXGP-FDFAZKQUSA-N. The full InChI is InChI=1S/C29H40F2N6O4/c1-18(24-17-36(29(40)33-2)9-5-25(24)35-21-6-10-41-11-7-21)37-8-3-4-19-12-22(23(28(30)31)13-26(19)37)20(14-32)15-34-16-27(38)39/h12-15,18,21,28,35H,3-11,16-17,32H2,1-2H3,(H,33,40)(H,38,39)/b20-14+,34-15+.
What are the key properties of 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid?
2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid has a molecular weight of 574.67 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-2-[7-(difluoromethyl)-1-[1-[1-(methylcarbamoyl)-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enylidene]amino]acetic acid is sourced from PubChem (CID 167386277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).