N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

C26H25N5O2S — CID 56847653

IUPACN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(C(=O)N2CC[C@@H](N)C2)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C26H25N5O2S/c1-16-11-13-34-24(16)25(32)28-23-14-18(26(33)31-12-10-19(27)15-31)7-6-17(23)8-9-22-20-4-2-3-5-21(20)29-30-22/h2-9,11,13-14,19H,10,12,15,27H2,1H3,(H,28,32)(H,29,30)/b9-8+/t19-/m1/s1
InChIKeyZGBNTXURQFAFOB-CSHXORCISA-N
MW471.59 g/mol
LogP4.53
Rot. Bonds5

About N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 56847653) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID56847653
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(C(=O)N2CC[C@@H](N)C2)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C26H25N5O2S/c1-16-11-13-34-24(16)25(32)28-23-14-18(26(33)31-12-10-19(27)15-31)7-6-17(23)8-9-22-20-4-2-3-5-21(20)29-30-22/h2-9,11,13-14,19H,10,12,15,27H2,1H3,(H,28,32)(H,29,30)/b9-8+/t19-/m1/s1
InChIKeyZGBNTXURQFAFOB-CSHXORCISA-N
XLogP4.53
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 56847653) is N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(C(=O)N2CC[C@@H](N)C2)ccc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is ZGBNTXURQFAFOB-CSHXORCISA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-16-11-13-34-24(16)25(32)28-23-14-18(26(33)31-12-10-19(27)15-31)7-6-17(23)8-9-22-20-4-2-3-5-21(20)29-30-22/h2-9,11,13-14,19H,10,12,15,27H2,1H3,(H,28,32)(H,29,30)/b9-8+/t19-/m1/s1.
What are the key properties of N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 56847653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).