3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

C22H19Cl2FN4O3 — CID 146435309

IUPAC3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESNC(=O)C12CC([C@H]3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C22H19Cl2FN4O3/c23-13-3-1-12(2-4-13)7-28-16(30)8-29(18-15(25)5-14(24)6-27-18)19(31)17(28)21-9-22(10-21,11-21)20(26)32/h1-6,17H,7-11H2,(H2,26,32)/t17-,21?,22?/m1/s1
InChIKeyYLJDWLXEKHVVQN-PPNDLDFTSA-N
MW477.32 g/mol
LogP2.93
Rot. Bonds5

About 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide

3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 146435309) has the molecular formula C22H19Cl2FN4O3 and a molecular weight of 477.32 g/mol. Its IUPAC name is 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID146435309
Molecular FormulaC22H19Cl2FN4O3
Molecular Weight477.32 g/mol
Exact Mass476.08
IUPAC Name3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESNC(=O)C12CC([C@H]3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(Cl)cc3)(C1)C2
InChIInChI=1S/C22H19Cl2FN4O3/c23-13-3-1-12(2-4-13)7-28-16(30)8-29(18-15(25)5-14(24)6-27-18)19(31)17(28)21-9-22(10-21,11-21)20(26)32/h1-6,17H,7-11H2,(H2,26,32)/t17-,21?,22?/m1/s1
InChIKeyYLJDWLXEKHVVQN-PPNDLDFTSA-N
XLogP2.93
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide (CID 146435309) is 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is NC(=O)C12CC([C@H]3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(Cl)cc3)(C1)C2.
What is the InChIKey of 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is YLJDWLXEKHVVQN-PPNDLDFTSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3/c23-13-3-1-12(2-4-13)7-28-16(30)8-29(18-15(25)5-14(24)6-27-18)19(31)17(28)21-9-22(10-21,11-21)20(26)32/h1-6,17H,7-11H2,(H2,26,32)/t17-,21?,22?/m1/s1.
What are the key properties of 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 477.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-(5-chloro-3-fluoro-2-pyridinyl)-1-[(4-chlorophenyl)methyl]-3,6-dioxopiperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 146435309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).