cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide

C21H22ClN5O2 — CID 162662129

IUPACcis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1
InChIInChI=1S/C21H22ClN5O2/c1-13(28)25-15-6-4-5-14(9-15)21(29)26-19-10-16(17(22)11-23-19)18-12-24-20-7-2-3-8-27(18)20/h2-3,7-8,10-12,14-15H,4-6,9H2,1H3,(H,25,28)(H,23,26,29)/t14-,15+/m0/s1
InChIKeyPRFNXJNNHKTTHP-LSDHHAIUSA-N
MW411.89 g/mol
LogP3.68
Rot. Bonds4

About cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide

cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 162662129) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide
PubChem CID162662129
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Namecis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide
SMILESCC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1
InChIInChI=1S/C21H22ClN5O2/c1-13(28)25-15-6-4-5-14(9-15)21(29)26-19-10-16(17(22)11-23-19)18-12-24-20-7-2-3-8-27(18)20/h2-3,7-8,10-12,14-15H,4-6,9H2,1H3,(H,25,28)(H,23,26,29)/t14-,15+/m0/s1
InChIKeyPRFNXJNNHKTTHP-LSDHHAIUSA-N
XLogP3.68
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide (CID 162662129) is cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide is CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnc4ccccn34)c(Cl)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is PRFNXJNNHKTTHP-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-13(28)25-15-6-4-5-14(9-15)21(29)26-19-10-16(17(22)11-23-19)18-12-24-20-7-2-3-8-27(18)20/h2-3,7-8,10-12,14-15H,4-6,9H2,1H3,(H,25,28)(H,23,26,29)/t14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-acetamido-N-(5-chloro-4-imidazo[1,2-a]pyridin-3-yl-2-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162662129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).