(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide

C28H30N8O2 — CID 90149608

IUPAC(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
SMILESNC(=O)CCCCC[C@H](NC(=O)Cc1cnc2ccccn12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C28H30N8O2/c29-25(37)8-3-1-2-7-23(33-27(38)17-22-18-30-26-9-4-5-15-35(22)26)28-31-19-24(34-28)20-10-12-21(13-11-20)36-16-6-14-32-36/h4-6,9-16,18-19,23H,1-3,7-8,17H2,(H2,29,37)(H,31,34)(H,33,38)/t23-/m0/s1
InChIKeyALQQNXMIVJZYLY-QHCPKHFHSA-N
MW510.60 g/mol
LogP3.75
Rot. Bonds12

About (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide

(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide (PubChem CID 90149608) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
PubChem CID90149608
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
SMILESNC(=O)CCCCC[C@H](NC(=O)Cc1cnc2ccccn12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C28H30N8O2/c29-25(37)8-3-1-2-7-23(33-27(38)17-22-18-30-26-9-4-5-15-35(22)26)28-31-19-24(34-28)20-10-12-21(13-11-20)36-16-6-14-32-36/h4-6,9-16,18-19,23H,1-3,7-8,17H2,(H2,29,37)(H,31,34)(H,33,38)/t23-/m0/s1
InChIKeyALQQNXMIVJZYLY-QHCPKHFHSA-N
XLogP3.75
TPSA135.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The IUPAC name of (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide (CID 90149608) is (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide is NC(=O)CCCCC[C@H](NC(=O)Cc1cnc2ccccn12)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
The InChIKey is ALQQNXMIVJZYLY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N8O2/c29-25(37)8-3-1-2-7-23(33-27(38)17-22-18-30-26-9-4-5-15-35(22)26)28-31-19-24(34-28)20-10-12-21(13-11-20)36-16-6-14-32-36/h4-6,9-16,18-19,23H,1-3,7-8,17H2,(H2,29,37)(H,31,34)(H,33,38)/t23-/m0/s1.
What are the key properties of (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide?
(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide has a molecular weight of 510.60 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 90149608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).