trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide

C19H19BrN4O2 — CID 97011933

IUPACtrans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cn2)CCN1
InChIInChI=1S/C19H19BrN4O2/c20-13-3-1-12(2-4-13)15-9-16(15)19(26)23-14-5-6-17(22-10-14)24-8-7-21-18(25)11-24/h1-6,10,15-16H,7-9,11H2,(H,21,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyRTSXPMCHMGFRSA-JKSUJKDBSA-N
MW415.29 g/mol
LogP2.52
Rot. Bonds4

About trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 97011933) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
PubChem CID97011933
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Nametrans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C1CN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cn2)CCN1
InChIInChI=1S/C19H19BrN4O2/c20-13-3-1-12(2-4-13)15-9-16(15)19(26)23-14-5-6-17(22-10-14)24-8-7-21-18(25)11-24/h1-6,10,15-16H,7-9,11H2,(H,21,25)(H,23,26)/t15-,16+/m0/s1
InChIKeyRTSXPMCHMGFRSA-JKSUJKDBSA-N
XLogP2.52
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide (CID 97011933) is trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide is O=C1CN(c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(Br)cc3)cn2)CCN1.
What is the InChIKey of trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is RTSXPMCHMGFRSA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c20-13-3-1-12(2-4-13)15-9-16(15)19(26)23-14-5-6-17(22-10-14)24-8-7-21-18(25)11-24/h1-6,10,15-16H,7-9,11H2,(H,21,25)(H,23,26)/t15-,16+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 415.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-bromophenyl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97011933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).