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

C29H31ClF2N8O5 — CID 118526115

IUPAC1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]piperidine-4-carboxylic acid
SMILESCN(C)CCC(C(=O)N1CCC(C(=O)O)CC1)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C29H31ClF2N8O5/c1-37(2)11-8-22(27(42)38-12-6-17(7-13-38)28(43)44)40-16-21(35-26(41)20-15-34-39-10-3-9-33-25(20)39)24(36-40)19-14-18(30)4-5-23(19)45-29(31)32/h3-5,9-10,14-17,22,29H,6-8,11-13H2,1-2H3,(H,35,41)(H,43,44)
InChIKeyGFEAVFNVOIENSD-UHFFFAOYSA-N
MW645.07 g/mol
LogP3.92
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]piperidine-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]piperidine-4-carboxylic acid (PubChem CID 118526115) has the molecular formula C29H31ClF2N8O5 and a molecular weight of 645.07 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]piperidine-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]piperidine-4-carboxylic acid
PubChem CID118526115
Molecular FormulaC29H31ClF2N8O5
Molecular Weight645.07 g/mol
Exact Mass644.21
IUPAC Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]piperidine-4-carboxylic acid
SMILESCN(C)CCC(C(=O)N1CCC(C(=O)O)CC1)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
InChIInChI=1S/C29H31ClF2N8O5/c1-37(2)11-8-22(27(42)38-12-6-17(7-13-38)28(43)44)40-16-21(35-26(41)20-15-34-39-10-3-9-33-25(20)39)24(36-40)19-14-18(30)4-5-23(19)45-29(31)32/h3-5,9-10,14-17,22,29H,6-8,11-13H2,1-2H3,(H,35,41)(H,43,44)
InChIKeyGFEAVFNVOIENSD-UHFFFAOYSA-N
XLogP3.92
TPSA147.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.07
LogP ≤ 53.92
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]piperidine-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]piperidine-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]piperidine-4-carboxylic acid (CID 118526115) is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]-4-(dimethylamino)butanoyl]piperidine-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]piperidine-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]piperidine-4-carboxylic acid is CN(C)CCC(C(=O)N1CCC(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]piperidine-4-carboxylic acid?
The InChIKey is GFEAVFNVOIENSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N8O5/c1-37(2)11-8-22(27(42)38-12-6-17(7-13-38)28(43)44)40-16-21(35-26(41)20-15-34-39-10-3-9-33-25(20)39)24(36-40)19-14-18(30)4-5-23(19)45-29(31)32/h3-5,9-10,14-17,22,29H,6-8,11-13H2,1-2H3,(H,35,41)(H,43,44).
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]piperidine-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]piperidine-4-carboxylic acid has a molecular weight of 645.07 g/mol, XLogP of 3.92, 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]piperidine-4-carboxylic acid is sourced from PubChem (CID 118526115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).