butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium

C36H37FN5O5S+ — CID 90742177

IUPACbutyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium
SMILESCCCC[N+](C)(c1cn2nc(-c3ccc(F)cc3)c(C(=O)OC)c2cc1-c1cccc(C(=O)NC2(c3ccccn3)CC2)c1)S(C)(=O)=O
InChIInChI=1S/C36H36FN5O5S/c1-5-6-20-42(2,48(4,45)46)30-23-41-29(32(35(44)47-3)33(40-41)24-13-15-27(37)16-14-24)22-28(30)25-10-9-11-26(21-25)34(43)39-36(17-18-36)31-12-7-8-19-38-31/h7-16,19,21-23H,5-6,17-18,20H2,1-4H3/p+1
InChIKeySMICBEASBCVGRG-UHFFFAOYSA-O
MW670.79 g/mol
LogP6.10
Rot. Bonds11

About butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium

butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium (PubChem CID 90742177) has the molecular formula C36H37FN5O5S+ and a molecular weight of 670.79 g/mol. Its IUPAC name is butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium.

Molecular Properties

Compound Namebutyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium
PubChem CID90742177
Molecular FormulaC36H37FN5O5S+
Molecular Weight670.79 g/mol
Exact Mass670.25
IUPAC Namebutyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium
SMILESCCCC[N+](C)(c1cn2nc(-c3ccc(F)cc3)c(C(=O)OC)c2cc1-c1cccc(C(=O)NC2(c3ccccn3)CC2)c1)S(C)(=O)=O
InChIInChI=1S/C36H36FN5O5S/c1-5-6-20-42(2,48(4,45)46)30-23-41-29(32(35(44)47-3)33(40-41)24-13-15-27(37)16-14-24)22-28(30)25-10-9-11-26(21-25)34(43)39-36(17-18-36)31-12-7-8-19-38-31/h7-16,19,21-23H,5-6,17-18,20H2,1-4H3/p+1
InChIKeySMICBEASBCVGRG-UHFFFAOYSA-O
XLogP6.10
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

US10301306, Example 172
CID 146012494
6-(N-ethylmethylsulfonamido)-2-(4-fluorophenyl)-N-methyl-5-(3-(2-phenylpropan-2-ylcarbamoyl)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 46842507
6-(N-ethylmethylsulfonamido)-2-(4-fluorophenyl)-N-methyl-5-(3-(1-(pyridin-2-yl)cyclopropylcarbamoyl)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 46842508
3-(1-{[1-(4-fluoro-phenyl)-1H-pyrazolo[3,4-c]pyridine-4-carbonyl]-amino}-cyclopropyl)-benzoic acid methyl ester
CID 52916888
3-(1-{[1-(4-fluoro-phenyl)-1H-pyrazolo[3,4-c]pyridine-4-carbonyl]-amino}-cyclopropyl)-benzoic acid
CID 52916889
4-[1-[[1-(4-Fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]cyclopropyl]benzoic acid
CID 52917126
Methyl 4-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]-3-methylbenzoate
CID 54589193
6-(N-ethylmethylsulfonamido)-2-(4-fluorophenyl)-5-(5-(1-(4-fluorophenyl)cyclopropylcarbamoyl)-2-methylphenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 59233661
2-(4-fluorophenyl)-6-(N-(2-hydroxyethyl)methylsulfonamido)-5-(3-(2-phenylpropan-2-ylcarbamoyl)phenyl)pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 59233679
Methyl 5-cyclopropyl-6-(2,2-dimethylpropanoylamino)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 59233680
2-(4-fluorophenyl)-N-methyl-6-(methylsulfonamido)-5-(3-(2-phenylpropan-2-ylcarbamoyl)phenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 59233731
3-(2-(4-fluorophenyl)-6-(N-(2-hydroxyethyl)methylsulfonamido)-3-(methoxycarbonyl)pyrazolo[1,5-a]pyridin-5-yl)benzoic acid
CID 59233732

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium?
The IUPAC name of butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium (CID 90742177) is butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium.
What is the SMILES notation for butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium?
The canonical SMILES for butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium is CCCC[N+](C)(c1cn2nc(-c3ccc(F)cc3)c(C(=O)OC)c2cc1-c1cccc(C(=O)NC2(c3ccccn3)CC2)c1)S(C)(=O)=O.
What is the InChIKey of butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium?
The InChIKey is SMICBEASBCVGRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H36FN5O5S/c1-5-6-20-42(2,48(4,45)46)30-23-41-29(32(35(44)47-3)33(40-41)24-13-15-27(37)16-14-24)22-28(30)25-10-9-11-26(21-25)34(43)39-36(17-18-36)31-12-7-8-19-38-31/h7-16,19,21-23H,5-6,17-18,20H2,1-4H3/p+1.
What are the key properties of butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium?
butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium has a molecular weight of 670.79 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(4-fluorophenyl)-3-methoxycarbonyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]pyrazolo[1,5-a]pyridin-6-yl]-methyl-methylsulfonylazanium is sourced from PubChem (CID 90742177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).