2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C27H23FN6 — CID 146564931

IUPAC2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3cnc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C27H23FN6/c1-33-16-21-10-18(4-5-25(21)32-33)23-14-31-27-22(7-9-34(27)15-17-6-8-30-13-17)26(23)19-2-3-20(12-29)24(28)11-19/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m1/s1
InChIKeyIMDUKCYYBXKHEM-QGZVFWFLSA-N
MW450.52 g/mol
LogP4.88
Rot. Bonds4

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

2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 146564931) has the molecular formula C27H23FN6 and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID146564931
Molecular FormulaC27H23FN6
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3cnc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C27H23FN6/c1-33-16-21-10-18(4-5-25(21)32-33)23-14-31-27-22(7-9-34(27)15-17-6-8-30-13-17)26(23)19-2-3-20(12-29)24(28)11-19/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m1/s1
InChIKeyIMDUKCYYBXKHEM-QGZVFWFLSA-N
XLogP4.88
TPSA71.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 146564931) is 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is Cn1cc2cc(-c3cnc4c(ccn4C[C@@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc2n1.
What is the InChIKey of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is IMDUKCYYBXKHEM-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H23FN6/c1-33-16-21-10-18(4-5-25(21)32-33)23-14-31-27-22(7-9-34(27)15-17-6-8-30-13-17)26(23)19-2-3-20(12-29)24(28)11-19/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m1/s1.
What are the key properties of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 450.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 146564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).