5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide

About 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide

5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide (PubChem CID 175611090) has the molecular formula C23H27ClFN5O5 and a molecular weight of 507.95 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name	5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide
PubChem CID	175611090
Molecular Formula	C23H27ClFN5O5
Molecular Weight	507.95 g/mol
Exact Mass	507.17
IUPAC Name	5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide
SMILES	C=C(CCF)C(=O)Nc1ncc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC1CC1
InChI	InChI=1S/C23H27ClFN5O5/c1-11(5-6-25)20(32)30-19-16(9-14(24)10-26-19)22(34)29-17(8-13-7-12(2)27-21(13)33)18(31)23(35)28-15-3-4-15/h9-10,12-13,15,17H,1,3-8H2,2H3,(H,27,33)(H,28,35)(H,29,34)(H,26,30,32)/t12-,13+,17+/m1/s1
InChIKey	FIDFQDZTEGBPDN-IGCXYCKISA-N
XLogP	1.45
TPSA	146.36 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide (CID 175611090) is 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide is C=C(CCF)C(=O)Nc1ncc(Cl)cc1C(=O)N[C@@H](C[C@@H]1C[C@@H](C)NC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide?

The InChIKey is FIDFQDZTEGBPDN-IGCXYCKISA-N. The full InChI is InChI=1S/C23H27ClFN5O5/c1-11(5-6-25)20(32)30-19-16(9-14(24)10-26-19)22(34)29-17(8-13-7-12(2)27-21(13)33)18(31)23(35)28-15-3-4-15/h9-10,12-13,15,17H,1,3-8H2,2H3,(H,27,33)(H,28,35)(H,29,34)(H,26,30,32)/t12-,13+,17+/m1/s1.

What are the key properties of 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide?

5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-4-(cyclopropylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[(4-fluoro-2-methylidenebutanoyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 175611090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).