trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide

C26H23BrClN5O — CID 165131687

IUPACtrans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(Br)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H23BrClN5O/c27-23-9-17(15-4-5-15)13-33-14-20(31-25(23)33)12-30-19-6-7-29-24(10-19)32-26(34)22-11-21(22)16-2-1-3-18(28)8-16/h1-3,6-10,13-15,21-22H,4-5,11-12H2,(H2,29,30,32,34)/t21-,22+/m1/s1
InChIKeyKLTYSINIJONJBK-YADHBBJMSA-N
MW536.86 g/mol
LogP6.38
Rot. Bonds7

About trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide (PubChem CID 165131687) has the molecular formula C26H23BrClN5O and a molecular weight of 536.86 g/mol. Its IUPAC name is trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
PubChem CID165131687
Molecular FormulaC26H23BrClN5O
Molecular Weight536.86 g/mol
Exact Mass535.08
IUPAC Nametrans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(NCc2cn3cc(C4CC4)cc(Br)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C26H23BrClN5O/c27-23-9-17(15-4-5-15)13-33-14-20(31-25(23)33)12-30-19-6-7-29-24(10-19)32-26(34)22-11-21(22)16-2-1-3-18(28)8-16/h1-3,6-10,13-15,21-22H,4-5,11-12H2,(H2,29,30,32,34)/t21-,22+/m1/s1
InChIKeyKLTYSINIJONJBK-YADHBBJMSA-N
XLogP6.38
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.86
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide (CID 165131687) is trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide is O=C(Nc1cc(NCc2cn3cc(C4CC4)cc(Br)c3n2)ccn1)[C@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?
The InChIKey is KLTYSINIJONJBK-YADHBBJMSA-N. The full InChI is InChI=1S/C26H23BrClN5O/c27-23-9-17(15-4-5-15)13-33-14-20(31-25(23)33)12-30-19-6-7-29-24(10-19)32-26(34)22-11-21(22)16-2-1-3-18(28)8-16/h1-3,6-10,13-15,21-22H,4-5,11-12H2,(H2,29,30,32,34)/t21-,22+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 536.86 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[4-[(8-bromo-6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methylamino]-2-pyridinyl]-2-(3-chlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 165131687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).