N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide

C29H33N5O3S — CID 69002602

IUPACN-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCCCN2CC[C@@H](N)C2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C29H33N5O3S/c1-19-13-17-38-28(19)29(35)31-26-20(8-10-24-22-6-3-4-7-23(22)32-33-24)9-11-25(27(26)36-2)37-16-5-14-34-15-12-21(30)18-34/h3-4,6-11,13,17,21H,5,12,14-16,18,30H2,1-2H3,(H,31,35)(H,32,33)/t21-/m1/s1
InChIKeyQOGORWUDPPAVOE-OAQYLSRUSA-N
MW531.68 g/mol
LogP5.17
Rot. Bonds10

About N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide

N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69002602) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide
PubChem CID69002602
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC NameN-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCCCN2CC[C@@H](N)C2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C29H33N5O3S/c1-19-13-17-38-28(19)29(35)31-26-20(8-10-24-22-6-3-4-7-23(22)32-33-24)9-11-25(27(26)36-2)37-16-5-14-34-15-12-21(30)18-34/h3-4,6-11,13,17,21H,5,12,14-16,18,30H2,1-2H3,(H,31,35)(H,32,33)/t21-/m1/s1
InChIKeyQOGORWUDPPAVOE-OAQYLSRUSA-N
XLogP5.17
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide (CID 69002602) is N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide is COc1c(OCCCN2CC[C@@H](N)C2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C.
What is the InChIKey of N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is QOGORWUDPPAVOE-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-19-13-17-38-28(19)29(35)31-26-20(8-10-24-22-6-3-4-7-23(22)32-33-24)9-11-25(27(26)36-2)37-16-5-14-34-15-12-21(30)18-34/h3-4,6-11,13,17,21H,5,12,14-16,18,30H2,1-2H3,(H,31,35)(H,32,33)/t21-/m1/s1.
What are the key properties of N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide?
N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxyphenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69002602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).