N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide

C27H26FN5O3 — CID 138646158

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cn2cc(NC(=O)c3ccccc3F)ccc2n1
InChIInChI=1S/C27H26FN5O3/c28-23-8-4-3-7-22(23)26(35)30-20-9-10-25-31-24(17-33(25)15-20)27(36)29-13-21(34)16-32-12-11-18-5-1-2-6-19(18)14-32/h1-10,15,17,21,34H,11-14,16H2,(H,29,36)(H,30,35)
InChIKeyRVSFPWDZCFQBAR-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.87
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138646158) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID138646158
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cn2cc(NC(=O)c3ccccc3F)ccc2n1
InChIInChI=1S/C27H26FN5O3/c28-23-8-4-3-7-22(23)26(35)30-20-9-10-25-31-24(17-33(25)15-20)27(36)29-13-21(34)16-32-12-11-18-5-1-2-6-19(18)14-32/h1-10,15,17,21,34H,11-14,16H2,(H,29,36)(H,30,35)
InChIKeyRVSFPWDZCFQBAR-UHFFFAOYSA-N
XLogP2.87
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(difluoromethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634515
6-bromo-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634378
6-(3,5-difluorophenyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634470
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-propan-2-ylimidazo[1,2-a]pyridine-2-carboxamide
CID 138664084
6-(1,1-difluoroethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 154698469
6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634388
methyl 2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 138663498
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methyl-6-oxo-3-pyridinyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138663773
6-(azetidine-1-carbonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 138634459
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(3-fluoropyrrolidin-1-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138634556
N-[(2S,3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxybutyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 138634493
6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 165172947

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide (CID 138646158) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cn2cc(NC(=O)c3ccccc3F)ccc2n1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is RVSFPWDZCFQBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c28-23-8-4-3-7-22(23)26(35)30-20-9-10-25-31-24(17-33(25)15-20)27(36)29-13-21(34)16-32-12-11-18-5-1-2-6-19(18)14-32/h1-10,15,17,21,34H,11-14,16H2,(H,29,36)(H,30,35).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(2-fluorobenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138646158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).