N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide

C27H27N5O2S — CID 68996676

IUPACN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCNC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)C1
InChIInChI=1S/C27H27N5O2S/c1-17-12-14-35-25(17)26(33)29-24-15-19(27(34)32-13-11-20(16-32)28-2)8-7-18(24)9-10-23-21-5-3-4-6-22(21)30-31-23/h3-10,12,14-15,20,28H,11,13,16H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyOIFAPONTSVVXGY-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.79
Rot. Bonds6

About N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide

N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68996676) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68996676
Molecular FormulaC27H27N5O2S
Molecular Weight485.61 g/mol
Exact Mass485.19
IUPAC NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCNC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)C1
InChIInChI=1S/C27H27N5O2S/c1-17-12-14-35-25(17)26(33)29-24-15-19(27(34)32-13-11-20(16-32)28-2)8-7-18(24)9-10-23-21-5-3-4-6-22(21)30-31-23/h3-10,12,14-15,20,28H,11,13,16H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyOIFAPONTSVVXGY-UHFFFAOYSA-N
XLogP4.79
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide (CID 68996676) is N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide is CNC1CCN(C(=O)c2ccc(C=Cc3n[nH]c4ccccc34)c(NC(=O)c3sccc3C)c2)C1.
What is the InChIKey of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is OIFAPONTSVVXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-17-12-14-35-25(17)26(33)29-24-15-19(27(34)32-13-11-20(16-32)28-2)8-7-18(24)9-10-23-21-5-3-4-6-22(21)30-31-23/h3-10,12,14-15,20,28H,11,13,16H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[3-(methylamino)pyrrolidine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68996676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).