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

C27H26F4N8O — CID 118413884

IUPAC4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C27H26F4N8O/c1-15-21(16-4-3-5-18(10-16)40-26(30)31)37-24(35-15)27(2)6-8-38(9-7-27)23-19-11-20(36-22(19)32-14-33-23)17-12-34-39(13-17)25(28)29/h3-5,10-14,25-26H,6-9H2,1-2H3,(H,35,37)(H,32,33,36)
InChIKeySOSGLSYLDKRCKC-UHFFFAOYSA-N
MW554.55 g/mol
LogP6.07
Rot. Bonds7

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

4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413884) has the molecular formula C27H26F4N8O and a molecular weight of 554.55 g/mol. Its IUPAC name is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413884
Molecular FormulaC27H26F4N8O
Molecular Weight554.55 g/mol
Exact Mass554.22
IUPAC Name4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1cccc(OC(F)F)c1
InChIInChI=1S/C27H26F4N8O/c1-15-21(16-4-3-5-18(10-16)40-26(30)31)37-24(35-15)27(2)6-8-38(9-7-27)23-19-11-20(36-22(19)32-14-33-23)17-12-34-39(13-17)25(28)29/h3-5,10-14,25-26H,6-9H2,1-2H3,(H,35,37)(H,32,33,36)
InChIKeySOSGLSYLDKRCKC-UHFFFAOYSA-N
XLogP6.07
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118413884) is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SOSGLSYLDKRCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O/c1-15-21(16-4-3-5-18(10-16)40-26(30)31)37-24(35-15)27(2)6-8-38(9-7-27)23-19-11-20(36-22(19)32-14-33-23)17-12-34-39(13-17)25(28)29/h3-5,10-14,25-26H,6-9H2,1-2H3,(H,35,37)(H,32,33,36).
What are the key properties of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 554.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).