4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C26H24F2N8O2 — CID 118413869

IUPAC4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24F2N8O2/c1-14-22(16-2-3-20-21(8-16)38-13-37-20)34-23(32-14)15-4-6-35(7-5-15)25-18-9-19(33-24(18)29-12-30-25)17-10-31-36(11-17)26(27)28/h2-3,8-12,15,26H,4-7,13H2,1H3,(H,32,34)(H,29,30,33)
InChIKeyBOAMYZQBQLVQHA-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.03
Rot. Bonds5

About 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413869) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413869
Molecular FormulaC26H24F2N8O2
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H24F2N8O2/c1-14-22(16-2-3-20-21(8-16)38-13-37-20)34-23(32-14)15-4-6-35(7-5-15)25-18-9-19(33-24(18)29-12-30-25)17-10-31-36(11-17)26(27)28/h2-3,8-12,15,26H,4-7,13H2,1H3,(H,32,34)(H,29,30,33)
InChIKeyBOAMYZQBQLVQHA-UHFFFAOYSA-N
XLogP5.03
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413869) is 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is BOAMYZQBQLVQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-14-22(16-2-3-20-21(8-16)38-13-37-20)34-23(32-14)15-4-6-35(7-5-15)25-18-9-19(33-24(18)29-12-30-25)17-10-31-36(11-17)26(27)28/h2-3,8-12,15,26H,4-7,13H2,1H3,(H,32,34)(H,29,30,33).
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 518.53 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).