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

C27H23FN6 — CID 142474887

IUPAC2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3ncc4c(ccn4C[C@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C27H23FN6/c1-33-16-21-10-19(4-5-24(21)32-33)27-26(18-2-3-20(12-29)23(28)11-18)22-7-9-34(25(22)14-31-27)15-17-6-8-30-13-17/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m0/s1
InChIKeyDEDBNIFGGKMQFX-KRWDZBQOSA-N
MW450.52 g/mol
LogP4.88
Rot. Bonds4

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

2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 142474887) 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-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID142474887
Molecular FormulaC27H23FN6
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3ncc4c(ccn4C[C@H]4CCNC4)c3-c3ccc(C#N)c(F)c3)ccc2n1
InChIInChI=1S/C27H23FN6/c1-33-16-21-10-19(4-5-24(21)32-33)27-26(18-2-3-20(12-29)23(28)11-18)22-7-9-34(25(22)14-31-27)15-17-6-8-30-13-17/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m0/s1
InChIKeyDEDBNIFGGKMQFX-KRWDZBQOSA-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-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 142474887) is 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is Cn1cc2cc(-c3ncc4c(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-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is DEDBNIFGGKMQFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23FN6/c1-33-16-21-10-19(4-5-24(21)32-33)27-26(18-2-3-20(12-29)23(28)11-18)22-7-9-34(25(22)14-31-27)15-17-6-8-30-13-17/h2-5,7,9-11,14,16-17,30H,6,8,13,15H2,1H3/t17-/m0/s1.
What are the key properties of 2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
2-fluoro-4-[5-(2-methylindazol-5-yl)-1-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]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-[[(3S)-pyrrolidin-3-yl]methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 142474887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).