N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide

C32H35N5O2S — CID 175999699

IUPACN-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccc(CN4CCCC4)cn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C32H35N5O2S/c1-33-32(38)27-8-2-3-9-30(27)40-25-14-15-26-28(35-37(29(26)20-25)31-10-4-7-19-39-31)16-13-24-12-11-23(21-34-24)22-36-17-5-6-18-36/h2-3,8-9,11-16,20-21,31H,4-7,10,17-19,22H2,1H3,(H,33,38)/b16-13+
InChIKeySRTNUOYIAOTLMX-DTQAZKPQSA-N
MW553.73 g/mol
LogP6.41
Rot. Bonds8

About N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide

N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide (PubChem CID 175999699) has the molecular formula C32H35N5O2S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide.

Molecular Properties

Compound NameN-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide
PubChem CID175999699
Molecular FormulaC32H35N5O2S
Molecular Weight553.73 g/mol
Exact Mass553.25
IUPAC NameN-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccc(CN4CCCC4)cn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C32H35N5O2S/c1-33-32(38)27-8-2-3-9-30(27)40-25-14-15-26-28(35-37(29(26)20-25)31-10-4-7-19-39-31)16-13-24-12-11-23(21-34-24)22-36-17-5-6-18-36/h2-3,8-9,11-16,20-21,31H,4-7,10,17-19,22H2,1H3,(H,33,38)/b16-13+
InChIKeySRTNUOYIAOTLMX-DTQAZKPQSA-N
XLogP6.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.73
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide?
The IUPAC name of N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide (CID 175999699) is N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide.
What is the SMILES notation for N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide?
The canonical SMILES for N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccc(CN4CCCC4)cn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide?
The InChIKey is SRTNUOYIAOTLMX-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H35N5O2S/c1-33-32(38)27-8-2-3-9-30(27)40-25-14-15-26-28(35-37(29(26)20-25)31-10-4-7-19-39-31)16-13-24-12-11-23(21-34-24)22-36-17-5-6-18-36/h2-3,8-9,11-16,20-21,31H,4-7,10,17-19,22H2,1H3,(H,33,38)/b16-13+.
What are the key properties of N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide?
N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide has a molecular weight of 553.73 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethenyl]indazol-6-yl]sulfanylbenzamide is sourced from PubChem (CID 175999699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).