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AUHRLOGJXAFVSE-UHFFFAOYSA-N

C26H25ClF2N8 — CID 118413903

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[4-(4-chlorophenyl)-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-c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2N8/c1-15-21(16-3-5-18(27)6-4-16)35-24(33-15)26(2)7-9-36(10-8-26)23-19-11-20(34-22(19)30-14-31-23)17-12-32-37(13-17)25(28)29/h3-6,11-14,25H,7-10H2,1-2H3,(H,33,35)(H,30,31,34)
InChIKeyAUHRLOGJXAFVSE-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.13
Rot. Bonds5

About AUHRLOGJXAFVSE-UHFFFAOYSA-N

AUHRLOGJXAFVSE-UHFFFAOYSA-N (PubChem CID 118413903) has the molecular formula C26H25ClF2N8 and a molecular weight of 522.99 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)-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 NameAUHRLOGJXAFVSE-UHFFFAOYSA-N
PubChem CID118413903
Molecular FormulaC26H25ClF2N8
Molecular Weight522.99 g/mol
Exact Mass522.19
IUPAC Name4-[4-[4-(4-chlorophenyl)-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-c1ccc(Cl)cc1
InChIInChI=1S/C26H25ClF2N8/c1-15-21(16-3-5-18(27)6-4-16)35-24(33-15)26(2)7-9-36(10-8-26)23-19-11-20(34-22(19)30-14-31-23)17-12-32-37(13-17)25(28)29/h3-6,11-14,25H,7-10H2,1-2H3,(H,33,35)(H,30,31,34)
InChIKeyAUHRLOGJXAFVSE-UHFFFAOYSA-N
XLogP6.13
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of AUHRLOGJXAFVSE-UHFFFAOYSA-N?
The IUPAC name of AUHRLOGJXAFVSE-UHFFFAOYSA-N (CID 118413903) is 4-[4-[4-(4-chlorophenyl)-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 AUHRLOGJXAFVSE-UHFFFAOYSA-N?
The canonical SMILES for AUHRLOGJXAFVSE-UHFFFAOYSA-N is Cc1[nH]c(C2(C)CCN(c3ncnc4[nH]c(-c5cnn(C(F)F)c5)cc34)CC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of AUHRLOGJXAFVSE-UHFFFAOYSA-N?
The InChIKey is AUHRLOGJXAFVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N8/c1-15-21(16-3-5-18(27)6-4-16)35-24(33-15)26(2)7-9-36(10-8-26)23-19-11-20(34-22(19)30-14-31-23)17-12-32-37(13-17)25(28)29/h3-6,11-14,25H,7-10H2,1-2H3,(H,33,35)(H,30,31,34).
What are the key properties of AUHRLOGJXAFVSE-UHFFFAOYSA-N?
AUHRLOGJXAFVSE-UHFFFAOYSA-N has a molecular weight of 522.99 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for AUHRLOGJXAFVSE-UHFFFAOYSA-N is sourced from PubChem (CID 118413903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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