N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile

About N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile

N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile (PubChem CID 171621866) has the molecular formula C28H34F2N8O6 and a molecular weight of 616.63 g/mol. Its IUPAC name is N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile.

Molecular Properties

Compound Name	N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile
PubChem CID	171621866
Molecular Formula	C28H34F2N8O6
Molecular Weight	616.63 g/mol
Exact Mass	616.26
IUPAC Name	N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile
SMILES	C#N.NC(=O)CCCC(=O)NCCNC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CCC(F)(F)C3)ccnc12
InChI	InChI=1S/C27H33F2N7O6.CHN/c28-27(29)10-14-36(16-27)24(41)15-34-26(42)18-9-11-33-25-17(18)3-1-4-19(25)35-23(40)8-7-22(39)32-13-12-31-21(38)6-2-5-20(30)37;1-2/h1,3-4,9,11H,2,5-8,10,12-16H2,(H2,30,37)(H,31,38)(H,32,39)(H,34,42)(H,35,40);1H
InChIKey	AUSMFOKSJJZOLT-UHFFFAOYSA-N
XLogP	0.58
TPSA	216.48 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile?

The IUPAC name of N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile (CID 171621866) is N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile.

What is the SMILES notation for N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile?

The canonical SMILES for N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile is C#N.NC(=O)CCCC(=O)NCCNC(=O)CCC(=O)Nc1cccc2c(C(=O)NCC(=O)N3CCC(F)(F)C3)ccnc12.

What is the InChIKey of N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile?

The InChIKey is AUSMFOKSJJZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O6.CHN/c28-27(29)10-14-36(16-27)24(41)15-34-26(42)18-9-11-33-25-17(18)3-1-4-19(25)35-23(40)8-7-22(39)32-13-12-31-21(38)6-2-5-20(30)37;1-2/h1,3-4,9,11H,2,5-8,10,12-16H2,(H2,30,37)(H,31,38)(H,32,39)(H,34,42)(H,35,40);1H.

What are the key properties of N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile?

N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile has a molecular weight of 616.63 g/mol, XLogP of 0.58, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[4-[[4-[[2-(3,3-difluoropyrrolidin-1-yl)-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethyl]pentanediamide;formonitrile is sourced from PubChem (CID 171621866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).