JIIKQGGKVGNVHI-UHFFFAOYSA-N

Name: JIIKQGGKVGNVHI-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₉H₂₃F₂N₇O₂ — CID 118413968

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile

SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2

InChIInChI=1S/C29H23F2N7O2/c1-16-25(20-6-7-23-24(12-20)40-29(30,31)39-23)37-26(35-16)19-8-10-38(11-9-19)28-21-13-22(36-27(21)33-15-34-28)18-4-2-17(14-32)3-5-18/h2-7,12-13,15,19H,8-11H2,1H3,(H,35,37)(H,33,34,36)

InChIKeyJIIKQGGKVGNVHI-UHFFFAOYSA-N

MW539.55 g/mol

LogP5.90

Rot. Bonds4

About JIIKQGGKVGNVHI-UHFFFAOYSA-N

JIIKQGGKVGNVHI-UHFFFAOYSA-N (PubChem CID 118413968) has the molecular formula C₂₉H₂₃F₂N₇O₂ and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name	JIIKQGGKVGNVHI-UHFFFAOYSA-N
PubChem CID	118413968
Molecular Formula	C₂₉H₂₃F₂N₇O₂
Molecular Weight	539.55 g/mol
Exact Mass	539.19
IUPAC Name	4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile
SMILES	Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2
InChI	InChI=1S/C29H23F2N7O2/c1-16-25(20-6-7-23-24(12-20)40-29(30,31)39-23)37-26(35-16)19-8-10-38(11-9-19)28-21-13-22(36-27(21)33-15-34-28)18-4-2-17(14-32)3-5-18/h2-7,12-13,15,19H,8-11H2,1H3,(H,35,37)(H,33,34,36)
InChIKey	JIIKQGGKVGNVHI-UHFFFAOYSA-N
XLogP	5.90
TPSA	115.74 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of JIIKQGGKVGNVHI-UHFFFAOYSA-N?

The IUPAC name of JIIKQGGKVGNVHI-UHFFFAOYSA-N (CID 118413968) is 4-[4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzonitrile.

What is the SMILES notation for JIIKQGGKVGNVHI-UHFFFAOYSA-N?

The canonical SMILES for JIIKQGGKVGNVHI-UHFFFAOYSA-N is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(C#N)cc5)cc34)CC2)nc1-c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of JIIKQGGKVGNVHI-UHFFFAOYSA-N?

The InChIKey is JIIKQGGKVGNVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O2/c1-16-25(20-6-7-23-24(12-20)40-29(30,31)39-23)37-26(35-16)19-8-10-38(11-9-19)28-21-13-22(36-27(21)33-15-34-28)18-4-2-17(14-32)3-5-18/h2-7,12-13,15,19H,8-11H2,1H3,(H,35,37)(H,33,34,36).

What are the key properties of JIIKQGGKVGNVHI-UHFFFAOYSA-N?

JIIKQGGKVGNVHI-UHFFFAOYSA-N has a molecular weight of 539.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for JIIKQGGKVGNVHI-UHFFFAOYSA-N is sourced from PubChem (CID 118413968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118413968 — identifiers, structure, computed properties (public domain)

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