N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide

C25H29N7O2S — CID 155543447

IUPACN-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1
InChIInChI=1S/C25H29N7O2S/c1-35(33,34)32-22-5-3-2-4-17(22)15-27-20-7-8-23-21(14-20)25(31-30-23)18-6-9-24(28-16-18)29-19-10-12-26-13-11-19/h2-9,14,16,19,26-27,32H,10-13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyFIBVTKLVMWYXQC-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.77
Rot. Bonds8

About N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide

N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 155543447) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID155543447
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC NameN-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1
InChIInChI=1S/C25H29N7O2S/c1-35(33,34)32-22-5-3-2-4-17(22)15-27-20-7-8-23-21(14-20)25(31-30-23)18-6-9-24(28-16-18)29-19-10-12-26-13-11-19/h2-9,14,16,19,26-27,32H,10-13,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyFIBVTKLVMWYXQC-UHFFFAOYSA-N
XLogP3.77
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide (CID 155543447) is N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1CNc1ccc2[nH]nc(-c3ccc(NC4CCNCC4)nc3)c2c1.
What is the InChIKey of N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is FIBVTKLVMWYXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-35(33,34)32-22-5-3-2-4-17(22)15-27-20-7-8-23-21(14-20)25(31-30-23)18-6-9-24(28-16-18)29-19-10-12-26-13-11-19/h2-9,14,16,19,26-27,32H,10-13,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide?
N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[3-[6-(piperidin-4-ylamino)-3-pyridinyl]-1H-indazol-5-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 155543447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).