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

C28H25N5O2S — CID 67112946

IUPACN-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)C5)cc4)ccc32)cc1)c1cccs1
InChIInChI=1S/C28H25N5O2S/c34-25-13-14-32(18-25)23-8-3-20(4-9-23)30-22-7-12-26-19(16-22)17-29-33(26)24-10-5-21(6-11-24)31-28(35)27-2-1-15-36-27/h1-12,15-17,25,30,34H,13-14,18H2,(H,31,35)
InChIKeyVSDRWYJNTNLBEF-UHFFFAOYSA-N
MW495.61 g/mol
LogP5.65
Rot. Bonds6

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

N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67112946) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
PubChem CID67112946
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC NameN-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)C5)cc4)ccc32)cc1)c1cccs1
InChIInChI=1S/C28H25N5O2S/c34-25-13-14-32(18-25)23-8-3-20(4-9-23)30-22-7-12-26-19(16-22)17-29-33(26)24-10-5-21(6-11-24)31-28(35)27-2-1-15-36-27/h1-12,15-17,25,30,34H,13-14,18H2,(H,31,35)
InChIKeyVSDRWYJNTNLBEF-UHFFFAOYSA-N
XLogP5.65
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide (CID 67112946) is N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2ncc3cc(Nc4ccc(N5CCC(O)C5)cc4)ccc32)cc1)c1cccs1.
What is the InChIKey of N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is VSDRWYJNTNLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c34-25-13-14-32(18-25)23-8-3-20(4-9-23)30-22-7-12-26-19(16-22)17-29-33(26)24-10-5-21(6-11-24)31-28(35)27-2-1-15-36-27/h1-12,15-17,25,30,34H,13-14,18H2,(H,31,35).
What are the key properties of N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[4-(3-hydroxypyrrolidin-1-yl)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 5.65, 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)anilino]indazol-1-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67112946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).