5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile

C30H31F2N7O — CID 118537869

IUPAC5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1
InChIInChI=1S/C30H31F2N7O/c31-28(32)18-38-11-13-39(14-12-38)23-4-1-20(2-5-23)26-16-25-29(35-19-36-30(25)37-26)21-3-6-27(22(15-21)17-33)40-24-7-9-34-10-8-24/h1-6,15-16,19,24,28,34H,7-14,18H2,(H,35,36,37)
InChIKeySRDCCSNBQDUTBH-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.68
Rot. Bonds7

About 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile

5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile (PubChem CID 118537869) has the molecular formula C30H31F2N7O and a molecular weight of 543.62 g/mol. Its IUPAC name is 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile.

Molecular Properties

Compound Name5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
PubChem CID118537869
Molecular FormulaC30H31F2N7O
Molecular Weight543.62 g/mol
Exact Mass543.26
IUPAC Name5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile
SMILESN#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1
InChIInChI=1S/C30H31F2N7O/c31-28(32)18-38-11-13-39(14-12-38)23-4-1-20(2-5-23)26-16-25-29(35-19-36-30(25)37-26)21-3-6-27(22(15-21)17-33)40-24-7-9-34-10-8-24/h1-6,15-16,19,24,28,34H,7-14,18H2,(H,35,36,37)
InChIKeySRDCCSNBQDUTBH-UHFFFAOYSA-N
XLogP4.68
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The IUPAC name of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile (CID 118537869) is 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile.
What is the SMILES notation for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The canonical SMILES for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile is N#Cc1cc(-c2ncnc3[nH]c(-c4ccc(N5CCN(CC(F)F)CC5)cc4)cc23)ccc1OC1CCNCC1.
What is the InChIKey of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
The InChIKey is SRDCCSNBQDUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O/c31-28(32)18-38-11-13-39(14-12-38)23-4-1-20(2-5-23)26-16-25-29(35-19-36-30(25)37-26)21-3-6-27(22(15-21)17-33)40-24-7-9-34-10-8-24/h1-6,15-16,19,24,28,34H,7-14,18H2,(H,35,36,37).
What are the key properties of 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile?
5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile has a molecular weight of 543.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-piperidin-4-yloxybenzonitrile is sourced from PubChem (CID 118537869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).