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DLLJUDVMTLCFNH-UHFFFAOYSA-N

C32H35ClF2N8O6 — CID 118522542

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

IUPAC2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)48-16-13-40-11-14-47-15-12-40)5-9-41(10-6-32)26(44)20-42-19-24(38-29(45)23-18-37-43-8-2-7-36-28(23)43)27(39-42)22-17-21(33)3-4-25(22)49-31(34)35/h2-4,7-8,17-19,31H,5-6,9-16,20H2,1H3,(H,38,45)
InChIKeyDLLJUDVMTLCFNH-UHFFFAOYSA-N
MW701.13 g/mol
LogP3.60
Rot. Bonds11

About DLLJUDVMTLCFNH-UHFFFAOYSA-N

DLLJUDVMTLCFNH-UHFFFAOYSA-N (PubChem CID 118522542) has the molecular formula C32H35ClF2N8O6 and a molecular weight of 701.13 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound NameDLLJUDVMTLCFNH-UHFFFAOYSA-N
PubChem CID118522542
Molecular FormulaC32H35ClF2N8O6
Molecular Weight701.13 g/mol
Exact Mass700.23
IUPAC Name2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate
SMILESCC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)48-16-13-40-11-14-47-15-12-40)5-9-41(10-6-32)26(44)20-42-19-24(38-29(45)23-18-37-43-8-2-7-36-28(23)43)27(39-42)22-17-21(33)3-4-25(22)49-31(34)35/h2-4,7-8,17-19,31H,5-6,9-16,20H2,1H3,(H,38,45)
InChIKeyDLLJUDVMTLCFNH-UHFFFAOYSA-N
XLogP3.60
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of DLLJUDVMTLCFNH-UHFFFAOYSA-N?
The IUPAC name of DLLJUDVMTLCFNH-UHFFFAOYSA-N (CID 118522542) is 2-morpholin-4-ylethyl 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for DLLJUDVMTLCFNH-UHFFFAOYSA-N?
The canonical SMILES for DLLJUDVMTLCFNH-UHFFFAOYSA-N is CC1(C(=O)OCCN2CCOCC2)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of DLLJUDVMTLCFNH-UHFFFAOYSA-N?
The InChIKey is DLLJUDVMTLCFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O6/c1-32(30(46)48-16-13-40-11-14-47-15-12-40)5-9-41(10-6-32)26(44)20-42-19-24(38-29(45)23-18-37-43-8-2-7-36-28(23)43)27(39-42)22-17-21(33)3-4-25(22)49-31(34)35/h2-4,7-8,17-19,31H,5-6,9-16,20H2,1H3,(H,38,45).
What are the key properties of DLLJUDVMTLCFNH-UHFFFAOYSA-N?
DLLJUDVMTLCFNH-UHFFFAOYSA-N has a molecular weight of 701.13 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for DLLJUDVMTLCFNH-UHFFFAOYSA-N is sourced from PubChem (CID 118522542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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