N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide

C27H26FN5O — CID 90096043

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1cc(-c2ncccc2-c2ccc3ncc(C(=O)N[C@@H]4CN5CCC4CC5)n3c2)ccc1F
InChIInChI=1S/C27H26FN5O/c1-17-13-19(4-6-22(17)28)26-21(3-2-10-29-26)20-5-7-25-30-14-24(33(25)15-20)27(34)31-23-16-32-11-8-18(23)9-12-32/h2-7,10,13-15,18,23H,8-9,11-12,16H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyLRANAAAIVXEGQO-HSZRJFAPSA-N
MW455.54 g/mol
LogP4.33
Rot. Bonds4

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 90096043) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID90096043
Molecular FormulaC27H26FN5O
Molecular Weight455.54 g/mol
Exact Mass455.21
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILESCc1cc(-c2ncccc2-c2ccc3ncc(C(=O)N[C@@H]4CN5CCC4CC5)n3c2)ccc1F
InChIInChI=1S/C27H26FN5O/c1-17-13-19(4-6-22(17)28)26-21(3-2-10-29-26)20-5-7-25-30-14-24(33(25)15-20)27(34)31-23-16-32-11-8-18(23)9-12-32/h2-7,10,13-15,18,23H,8-9,11-12,16H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyLRANAAAIVXEGQO-HSZRJFAPSA-N
XLogP4.33
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 90096043) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide is Cc1cc(-c2ncccc2-c2ccc3ncc(C(=O)N[C@@H]4CN5CCC4CC5)n3c2)ccc1F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is LRANAAAIVXEGQO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17-13-19(4-6-22(17)28)26-21(3-2-10-29-26)20-5-7-25-30-14-24(33(25)15-20)27(34)31-23-16-32-11-8-18(23)9-12-32/h2-7,10,13-15,18,23H,8-9,11-12,16H2,1H3,(H,31,34)/t23-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 90096043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).