2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C26H21FN6 — CID 142474843

IUPAC2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4[nH]ncc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C26H21FN6/c27-22-10-17(1-2-19(22)11-28)25-21-6-8-33(15-16-5-7-29-12-16)24(21)14-30-26(25)18-3-4-23-20(9-18)13-31-32-23/h1-4,6,8-10,13-14,16,29H,5,7,12,15H2,(H,31,32)/t16-/m1/s1
InChIKeyCTBSXWLLRDLVOC-MRXNPFEDSA-N
MW436.49 g/mol
LogP4.87
Rot. Bonds4

About 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile

2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474843) has the molecular formula C26H21FN6 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474843
Molecular FormulaC26H21FN6
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4[nH]ncc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F
InChIInChI=1S/C26H21FN6/c27-22-10-17(1-2-19(22)11-28)25-21-6-8-33(15-16-5-7-29-12-16)24(21)14-30-26(25)18-3-4-23-20(9-18)13-31-32-23/h1-4,6,8-10,13-14,16,29H,5,7,12,15H2,(H,31,32)/t16-/m1/s1
InChIKeyCTBSXWLLRDLVOC-MRXNPFEDSA-N
XLogP4.87
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474843) is 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc4[nH]ncc4c3)ncc3c2ccn3C[C@@H]2CCNC2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is CTBSXWLLRDLVOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21FN6/c27-22-10-17(1-2-19(22)11-28)25-21-6-8-33(15-16-5-7-29-12-16)24(21)14-30-26(25)18-3-4-23-20(9-18)13-31-32-23/h1-4,6,8-10,13-14,16,29H,5,7,12,15H2,(H,31,32)/t16-/m1/s1.
What are the key properties of 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 436.49 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(1H-indazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).