N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C25H31FN4O3 — CID 40901613

IUPACN'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIInChI=1S/C25H31FN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31)/t24-/m1/s1
InChIKeyLYELWAZEARKBQX-XMMPIXPASA-N
MW454.55 g/mol
LogP3.98
Rot. Bonds9

About N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 40901613) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID40901613
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC NameN'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1
InChIInChI=1S/C25H31FN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31)/t24-/m1/s1
InChIKeyLYELWAZEARKBQX-XMMPIXPASA-N
XLogP3.98
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 40901613) is N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1.
What is the InChIKey of N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is LYELWAZEARKBQX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-17(2)28-25(33)24(18-10-12-19(26)13-11-18)30(20-7-3-4-8-20)23(32)15-14-22(31)29-21-9-5-6-16-27-21/h5-6,9-13,16-17,20,24H,3-4,7-8,14-15H2,1-2H3,(H,28,33)(H,27,29,31)/t24-/m1/s1.
What are the key properties of N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 454.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 40901613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).