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

C27H26F2N8O2 — CID 118413907

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26F2N8O2/c1-15-23(17-2-3-21-22(10-17)39-9-8-38-21)35-24(33-15)16-4-6-36(7-5-16)26-19-11-20(34-25(19)30-14-31-26)18-12-32-37(13-18)27(28)29/h2-3,10-14,16,27H,4-9H2,1H3,(H,33,35)(H,30,31,34)
InChIKeyRHEYQMJULRPHAB-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.07
Rot. Bonds5

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413907) has the molecular formula C27H26F2N8O2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413907
Molecular FormulaC27H26F2N8O2
Molecular Weight532.56 g/mol
Exact Mass532.21
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H26F2N8O2/c1-15-23(17-2-3-21-22(10-17)39-9-8-38-21)35-24(33-15)16-4-6-36(7-5-16)26-19-11-20(34-25(19)30-14-31-26)18-12-32-37(13-18)27(28)29/h2-3,10-14,16,27H,4-9H2,1H3,(H,33,35)(H,30,31,34)
InChIKeyRHEYQMJULRPHAB-UHFFFAOYSA-N
XLogP5.07
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413907) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-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)OCCO2.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is RHEYQMJULRPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2/c1-15-23(17-2-3-21-22(10-17)39-9-8-38-21)35-24(33-15)16-4-6-36(7-5-16)26-19-11-20(34-25(19)30-14-31-26)18-12-32-37(13-18)27(28)29/h2-3,10-14,16,27H,4-9H2,1H3,(H,33,35)(H,30,31,34).
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 532.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).