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

C33H38ClF2N9O5 — CID 118526124

IUPAC1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid
SMILESCCC(CN1CCC(C(=O)O)CC1)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H38ClF2N9O5/c1-2-23(18-41-10-6-21(7-11-41)32(48)49)42-12-14-43(15-13-42)28(46)20-44-19-26(39-31(47)25-17-38-45-9-3-8-37-30(25)45)29(40-44)24-16-22(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,21,23,33H,2,6-7,10-15,18,20H2,1H3,(H,39,47)(H,48,49)
InChIKeyODELMJOTYAIZMU-UHFFFAOYSA-N
MW714.17 g/mol
LogP3.82
Rot. Bonds12

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

1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid (PubChem CID 118526124) has the molecular formula C33H38ClF2N9O5 and a molecular weight of 714.17 g/mol. Its IUPAC name is 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid
PubChem CID118526124
Molecular FormulaC33H38ClF2N9O5
Molecular Weight714.17 g/mol
Exact Mass713.27
IUPAC Name1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid
SMILESCCC(CN1CCC(C(=O)O)CC1)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C33H38ClF2N9O5/c1-2-23(18-41-10-6-21(7-11-41)32(48)49)42-12-14-43(15-13-42)28(46)20-44-19-26(39-31(47)25-17-38-45-9-3-8-37-30(25)45)29(40-44)24-16-22(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,21,23,33H,2,6-7,10-15,18,20H2,1H3,(H,39,47)(H,48,49)
InChIKeyODELMJOTYAIZMU-UHFFFAOYSA-N
XLogP3.82
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.17
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid (CID 118526124) is 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid is CCC(CN1CCC(C(=O)O)CC1)N1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid?
The InChIKey is ODELMJOTYAIZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF2N9O5/c1-2-23(18-41-10-6-21(7-11-41)32(48)49)42-12-14-43(15-13-42)28(46)20-44-19-26(39-31(47)25-17-38-45-9-3-8-37-30(25)45)29(40-44)24-16-22(34)4-5-27(24)50-33(35)36/h3-5,8-9,16-17,19,21,23,33H,2,6-7,10-15,18,20H2,1H3,(H,39,47)(H,48,49).
What are the key properties of 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid?
1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid has a molecular weight of 714.17 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperazin-1-yl]butyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118526124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).