N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen

C36H44F2N6O5 — CID 170712518

IUPACN-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen
SMILESCC(C#N)NC(C)(C)Cc1cc2ccc(NC(C)(C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc2oc1=O.[H][H].[H][H].[H][H]
InChIInChI=1S/C36H38F2N6O5.3H2/c1-21(18-39)42-34(2,3)16-23-14-22-10-11-24(15-29(22)49-33(23)48)43-35(4,5)31(46)28-17-36(37,38)20-44(28)30(45)19-41-32(47)26-12-13-40-27-9-7-6-8-25(26)27;;;/h6-15,21,28,42-43H,16-17,19-20H2,1-5H3,(H,41,47);3*1H
InChIKeyXHGXXDHRDCYAJR-UHFFFAOYSA-N
MW678.78 g/mol
LogP5.33
Rot. Bonds11

About N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen

N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen (PubChem CID 170712518) has the molecular formula C36H44F2N6O5 and a molecular weight of 678.78 g/mol. Its IUPAC name is N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen
PubChem CID170712518
Molecular FormulaC36H44F2N6O5
Molecular Weight678.78 g/mol
Exact Mass678.33
IUPAC NameN-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen
SMILESCC(C#N)NC(C)(C)Cc1cc2ccc(NC(C)(C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc2oc1=O.[H][H].[H][H].[H][H]
InChIInChI=1S/C36H38F2N6O5.3H2/c1-21(18-39)42-34(2,3)16-23-14-22-10-11-24(15-29(22)49-33(23)48)43-35(4,5)31(46)28-17-36(37,38)20-44(28)30(45)19-41-32(47)26-12-13-40-27-9-7-6-8-25(26)27;;;/h6-15,21,28,42-43H,16-17,19-20H2,1-5H3,(H,41,47);3*1H
InChIKeyXHGXXDHRDCYAJR-UHFFFAOYSA-N
XLogP5.33
TPSA157.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen?
The IUPAC name of N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen (CID 170712518) is N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen?
The canonical SMILES for N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen is CC(C#N)NC(C)(C)Cc1cc2ccc(NC(C)(C)C(=O)C3CC(F)(F)CN3C(=O)CNC(=O)c3ccnc4ccccc34)cc2oc1=O.[H][H].[H][H].[H][H].
What is the InChIKey of N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen?
The InChIKey is XHGXXDHRDCYAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O5.3H2/c1-21(18-39)42-34(2,3)16-23-14-22-10-11-24(15-29(22)49-33(23)48)43-35(4,5)31(46)28-17-36(37,38)20-44(28)30(45)19-41-32(47)26-12-13-40-27-9-7-6-8-25(26)27;;;/h6-15,21,28,42-43H,16-17,19-20H2,1-5H3,(H,41,47);3*1H.
What are the key properties of N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen?
N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen has a molecular weight of 678.78 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[3-[2-(1-cyanoethylamino)-2-methylpropyl]-2-oxochromen-7-yl]amino]-2-methylpropanoyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide;molecular hydrogen is sourced from PubChem (CID 170712518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).