(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

C26H32N6O4S — CID 53326247

IUPAC(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C26H32N6O4S/c1-16-11-22(28-14-17(2)30-37(35,36)20-8-9-20)21-15-29-32(24(21)12-16)19-6-3-5-18(13-19)26(34)31-10-4-7-23(31)25(27)33/h3,5-6,11-13,15,17,20,23,28,30H,4,7-10,14H2,1-2H3,(H2,27,33)/t17-,23-/m0/s1
InChIKeyYDWRQVQUDJRKQZ-SBUREZEXSA-N
MW524.65 g/mol
LogP2.31
Rot. Bonds9

About (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 53326247) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID53326247
Molecular FormulaC26H32N6O4S
Molecular Weight524.65 g/mol
Exact Mass524.22
IUPAC Name(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1
InChIInChI=1S/C26H32N6O4S/c1-16-11-22(28-14-17(2)30-37(35,36)20-8-9-20)21-15-29-32(24(21)12-16)19-6-3-5-18(13-19)26(34)31-10-4-7-23(31)25(27)33/h3,5-6,11-13,15,17,20,23,28,30H,4,7-10,14H2,1-2H3,(H2,27,33)/t17-,23-/m0/s1
InChIKeyYDWRQVQUDJRKQZ-SBUREZEXSA-N
XLogP2.31
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide (CID 53326247) is (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N4CCC[C@H]4C(N)=O)c3)c2c1.
What is the InChIKey of (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is YDWRQVQUDJRKQZ-SBUREZEXSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-16-11-22(28-14-17(2)30-37(35,36)20-8-9-20)21-15-29-32(24(21)12-16)19-6-3-5-18(13-19)26(34)31-10-4-7-23(31)25(27)33/h3,5-6,11-13,15,17,20,23,28,30H,4,7-10,14H2,1-2H3,(H2,27,33)/t17-,23-/m0/s1.
What are the key properties of (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 524.65 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53326247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).