1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid

C32H35ClF2N8O6 — CID 118522941

IUPAC1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-10-42(21(16-32)5-9-40-11-13-48-14-12-40)26(44)19-41-18-24(38-29(45)23-17-37-43-8-2-7-36-28(23)43)27(39-41)22-15-20(33)3-4-25(22)49-31(34)35/h2-4,7-8,15,17-18,21,31H,5-6,9-14,16,19H2,1H3,(H,38,45)(H,46,47)
InChIKeyYCVPZMLGUIELOG-UHFFFAOYSA-N
MW701.13 g/mol
LogP3.90
Rot. Bonds11

About 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid

1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid (PubChem CID 118522941) has the molecular formula C32H35ClF2N8O6 and a molecular weight of 701.13 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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid
PubChem CID118522941
Molecular FormulaC32H35ClF2N8O6
Molecular Weight701.13 g/mol
Exact Mass700.23
IUPAC Name1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1
InChIInChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-10-42(21(16-32)5-9-40-11-13-48-14-12-40)26(44)19-41-18-24(38-29(45)23-17-37-43-8-2-7-36-28(23)43)27(39-41)22-15-20(33)3-4-25(22)49-31(34)35/h2-4,7-8,15,17-18,21,31H,5-6,9-14,16,19H2,1H3,(H,38,45)(H,46,47)
InChIKeyYCVPZMLGUIELOG-UHFFFAOYSA-N
XLogP3.90
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.13
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid (CID 118522941) is 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C(CCN2CCOCC2)C1.
What is the InChIKey of 1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid?
The InChIKey is YCVPZMLGUIELOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N8O6/c1-32(30(46)47)6-10-42(21(16-32)5-9-40-11-13-48-14-12-40)26(44)19-41-18-24(38-29(45)23-17-37-43-8-2-7-36-28(23)43)27(39-41)22-15-20(33)3-4-25(22)49-31(34)35/h2-4,7-8,15,17-18,21,31H,5-6,9-14,16,19H2,1H3,(H,38,45)(H,46,47).
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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid?
1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid has a molecular weight of 701.13 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]acetyl]-4-methyl-2-(2-morpholin-4-ylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 118522941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).