propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate

C21H26N4O3S — CID 174673926

IUPACpropylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate
SMILESCCCNOS(=O)(=O)CC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1
InChIInChI=1S/C21H26N4O3S/c1-3-10-24-28-29(26,27)13-14(2)16-6-8-19(22-11-16)17-7-9-20-18(12-23-25-20)21(17)15-4-5-15/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,23,25)
InChIKeyMMZNRLUUNQFQDV-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.87
Rot. Bonds9

About propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate

propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate (PubChem CID 174673926) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate.

Molecular Properties

Compound Namepropylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate
PubChem CID174673926
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Namepropylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate
SMILESCCCNOS(=O)(=O)CC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1
InChIInChI=1S/C21H26N4O3S/c1-3-10-24-28-29(26,27)13-14(2)16-6-8-19(22-11-16)17-7-9-20-18(12-23-25-20)21(17)15-4-5-15/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,23,25)
InChIKeyMMZNRLUUNQFQDV-UHFFFAOYSA-N
XLogP3.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate with MolForge

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Related Compounds

1-O-[1-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]ethyl] 4-O-(propylamino) (E)-but-2-enedioate
CID 174685770
3-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine
CID 54669968
2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propan-2-amine;trihydrochloride
CID 23134645
4-cyclopropyl-5-methylsulfanyl-1H-indazole
CID 167157837
2-[6-[4-(cyclopropylmethoxy)-1H-indazol-5-yl]-3-pyridinyl]propan-2-amine
CID 11163064
trans-(1R,3R)-3-[(4-methyl-1H-indazol-5-yl)oxy]-N-propylcyclohexan-1-amine
CID 69435918
ethyl 4-(5-methyl-1H-indazol-4-yl)-2-oxocyclohexane-1-carboxylate
CID 139388584
3-[6-(4-ethoxy-1H-indazol-5-yl)-3-pyridinyl]pentan-3-amine;trihydrochloride
CID 23134608
cis-(1R,3S)-3-[(4-methyl-1H-indazol-5-yl)oxy]-N-pentylcyclohexan-1-amine
CID 69429735
N-butyl-3-[(4-methyl-1H-indazol-5-yl)oxy]cyclohexan-1-amine
CID 18447303
1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one
CID 159207842
5-chloro-2-(5-cyclopropyl-1H-pyrazol-4-yl)pyridine
CID 169092540

Frequently Asked Questions

What is the IUPAC name of propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate?
The IUPAC name of propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate (CID 174673926) is propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate.
What is the SMILES notation for propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate?
The canonical SMILES for propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate is CCCNOS(=O)(=O)CC(C)c1ccc(-c2ccc3[nH]ncc3c2C2CC2)nc1.
What is the InChIKey of propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate?
The InChIKey is MMZNRLUUNQFQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-10-24-28-29(26,27)13-14(2)16-6-8-19(22-11-16)17-7-9-20-18(12-23-25-20)21(17)15-4-5-15/h6-9,11-12,14-15,24H,3-5,10,13H2,1-2H3,(H,23,25).
What are the key properties of propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate?
propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate has a molecular weight of 414.53 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propylamino 2-[6-(4-cyclopropyl-1H-indazol-5-yl)-3-pyridinyl]propane-1-sulfonate is sourced from PubChem (CID 174673926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).