1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid

C30H33ClF2N8O5 — CID 118526128

IUPAC1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCN(C)CCC(C(=O)N1CCC(C)(C(=O)O)CC1)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C30H33ClF2N8O5/c1-30(28(44)45)8-13-39(14-9-30)27(43)22(7-12-38(2)3)41-17-21(36-26(42)20-16-35-40-11-4-10-34-25(20)40)24(37-41)19-15-18(31)5-6-23(19)46-29(32)33/h4-6,10-11,15-17,22,29H,7-9,12-14H2,1-3H3,(H,36,42)(H,44,45)
InChIKeyHJMRYPUGSHQQCA-UHFFFAOYSA-N
MW659.09 g/mol
LogP4.31
Rot. Bonds11

About 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid

1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 118526128) has the molecular formula C30H33ClF2N8O5 and a molecular weight of 659.09 g/mol. Its IUPAC name is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID118526128
Molecular FormulaC30H33ClF2N8O5
Molecular Weight659.09 g/mol
Exact Mass658.22
IUPAC Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid
SMILESCN(C)CCC(C(=O)N1CCC(C)(C(=O)O)CC1)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C30H33ClF2N8O5/c1-30(28(44)45)8-13-39(14-9-30)27(43)22(7-12-38(2)3)41-17-21(36-26(42)20-16-35-40-11-4-10-34-25(20)40)24(37-41)19-15-18(31)5-6-23(19)46-29(32)33/h4-6,10-11,15-17,22,29H,7-9,12-14H2,1-3H3,(H,36,42)(H,44,45)
InChIKeyHJMRYPUGSHQQCA-UHFFFAOYSA-N
XLogP4.31
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.09
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid (CID 118526128) is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid is CN(C)CCC(C(=O)N1CCC(C)(C(=O)O)CC1)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.
What is the InChIKey of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is HJMRYPUGSHQQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O5/c1-30(28(44)45)8-13-39(14-9-30)27(43)22(7-12-38(2)3)41-17-21(36-26(42)20-16-35-40-11-4-10-34-25(20)40)24(37-41)19-15-18(31)5-6-23(19)46-29(32)33/h4-6,10-11,15-17,22,29H,7-9,12-14H2,1-3H3,(H,36,42)(H,44,45).
What are the key properties of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid?
1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 659.09 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 118526128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).