N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide

C27H30ClN5O4S2 — CID 91175512

IUPACN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOCc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2(C)CCCN2)c1
InChIInChI=1S/C27H30ClN5O4S2/c1-27(12-5-13-30-27)26(34)29-15-18-6-3-7-19(14-18)16-33-21-9-4-8-20(17-37-2)24(21)25(31-33)32-39(35,36)23-11-10-22(28)38-23/h3-4,6-11,14,30H,5,12-13,15-17H2,1-2H3,(H,29,34)(H,31,32)
InChIKeyNCZKUCFACSTVRO-UHFFFAOYSA-N
MW588.16 g/mol
LogP4.51
Rot. Bonds10

About N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide

N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 91175512) has the molecular formula C27H30ClN5O4S2 and a molecular weight of 588.16 g/mol. Its IUPAC name is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID91175512
Molecular FormulaC27H30ClN5O4S2
Molecular Weight588.16 g/mol
Exact Mass587.14
IUPAC NameN-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOCc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2(C)CCCN2)c1
InChIInChI=1S/C27H30ClN5O4S2/c1-27(12-5-13-30-27)26(34)29-15-18-6-3-7-19(14-18)16-33-21-9-4-8-20(17-37-2)24(21)25(31-33)32-39(35,36)23-11-10-22(28)38-23/h3-4,6-11,14,30H,5,12-13,15-17H2,1-2H3,(H,29,34)(H,31,32)
InChIKeyNCZKUCFACSTVRO-UHFFFAOYSA-N
XLogP4.51
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.16
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide (CID 91175512) is N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide is COCc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2(C)CCCN2)c1.
What is the InChIKey of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is NCZKUCFACSTVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4S2/c1-27(12-5-13-30-27)26(34)29-15-18-6-3-7-19(14-18)16-33-21-9-4-8-20(17-37-2)24(21)25(31-33)32-39(35,36)23-11-10-22(28)38-23/h3-4,6-11,14,30H,5,12-13,15-17H2,1-2H3,(H,29,34)(H,31,32).
What are the key properties of N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide?
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 588.16 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-(methoxymethyl)indazol-1-yl]methyl]phenyl]methyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 91175512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).