N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide

C31H18FN5OS — CID 137087644

IUPACN-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide
SMILESO=C(Nc1c#ccc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C31H18FN5OS/c32-29-12-11-28(39-29)24-16-33-17-27-22(24)15-26(35-27)30-23-14-20(9-10-25(23)36-37-30)19-7-4-8-21(13-19)34-31(38)18-5-2-1-3-6-18/h1-3,5-7,9-17,35H,(H,34,38)(H,36,37)
InChIKeyJXFXGGSDNSCGMU-UHFFFAOYSA-N
MW527.58 g/mol
LogP7.49
Rot. Bonds5

About N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide

N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide (PubChem CID 137087644) has the molecular formula C31H18FN5OS and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide
PubChem CID137087644
Molecular FormulaC31H18FN5OS
Molecular Weight527.58 g/mol
Exact Mass527.12
IUPAC NameN-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide
SMILESO=C(Nc1c#ccc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIInChI=1S/C31H18FN5OS/c32-29-12-11-28(39-29)24-16-33-17-27-22(24)15-26(35-27)30-23-14-20(9-10-25(23)36-37-30)19-7-4-8-21(13-19)34-31(38)18-5-2-1-3-6-18/h1-3,5-7,9-17,35H,(H,34,38)(H,36,37)
InChIKeyJXFXGGSDNSCGMU-UHFFFAOYSA-N
XLogP7.49
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide?
The IUPAC name of N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide (CID 137087644) is N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide.
What is the SMILES notation for N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide?
The canonical SMILES for N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide is O=C(Nc1c#ccc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)cncc5[nH]4)c3c2)c1)c1ccccc1.
What is the InChIKey of N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide?
The InChIKey is JXFXGGSDNSCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18FN5OS/c32-29-12-11-28(39-29)24-16-33-17-27-22(24)15-26(35-27)30-23-14-20(9-10-25(23)36-37-30)19-7-4-8-21(13-19)34-31(38)18-5-2-1-3-6-18/h1-3,5-7,9-17,35H,(H,34,38)(H,36,37).
What are the key properties of N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide?
N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 7.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]benzamide is sourced from PubChem (CID 137087644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).