N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide

C29H25N5O3S — CID 67112948

IUPACN-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C29H25N5O3S/c35-25-13-14-33(18-25)23-8-3-19(4-9-23)28(36)32-22-7-12-26-20(16-22)17-30-34(26)24-10-5-21(6-11-24)31-29(37)27-2-1-15-38-27/h1-12,15-17,25,35H,13-14,18H2,(H,31,37)(H,32,36)
InChIKeyXSIDCKBNBMYJBA-UHFFFAOYSA-N
MW523.62 g/mol
LogP5.16
Rot. Bonds6

About N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67112948) has the molecular formula C29H25N5O3S and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67112948
Molecular FormulaC29H25N5O3S
Molecular Weight523.62 g/mol
Exact Mass523.17
IUPAC NameN-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C29H25N5O3S/c35-25-13-14-33(18-25)23-8-3-19(4-9-23)28(36)32-22-7-12-26-20(16-22)17-30-34(26)24-10-5-21(6-11-24)31-29(37)27-2-1-15-38-27/h1-12,15-17,25,35H,13-14,18H2,(H,31,37)(H,32,36)
InChIKeyXSIDCKBNBMYJBA-UHFFFAOYSA-N
XLogP5.16
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67112948) is N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc2c(cnn2-c2ccc(NC(=O)c3cccs3)cc2)c1)c1ccc(N2CCC(O)C2)cc1.
What is the InChIKey of N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is XSIDCKBNBMYJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O3S/c35-25-13-14-33(18-25)23-8-3-19(4-9-23)28(36)32-22-7-12-26-20(16-22)17-30-34(26)24-10-5-21(6-11-24)31-29(37)27-2-1-15-38-27/h1-12,15-17,25,35H,13-14,18H2,(H,31,37)(H,32,36).
What are the key properties of N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 523.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67112948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).