ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate

C29H27ClF2N8O4 — CID 118522709

IUPACethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1
InChIInChI=1S/C29H27ClF2N8O4/c1-2-43-25(41)18-38(16-19-5-3-8-33-14-19)11-12-39-17-23(36-28(42)22-15-35-40-10-4-9-34-27(22)40)26(37-39)21-13-20(30)6-7-24(21)44-29(31)32/h3-10,13-15,17,29H,2,11-12,16,18H2,1H3,(H,36,42)
InChIKeyFVLWJNQVUZVKQQ-UHFFFAOYSA-N
MW625.04 g/mol
LogP4.56
Rot. Bonds13

About ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate

ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate (PubChem CID 118522709) has the molecular formula C29H27ClF2N8O4 and a molecular weight of 625.04 g/mol. Its IUPAC name is ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate
PubChem CID118522709
Molecular FormulaC29H27ClF2N8O4
Molecular Weight625.04 g/mol
Exact Mass624.18
IUPAC Nameethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1
InChIInChI=1S/C29H27ClF2N8O4/c1-2-43-25(41)18-38(16-19-5-3-8-33-14-19)11-12-39-17-23(36-28(42)22-15-35-40-10-4-9-34-27(22)40)26(37-39)21-13-20(30)6-7-24(21)44-29(31)32/h3-10,13-15,17,29H,2,11-12,16,18H2,1H3,(H,36,42)
InChIKeyFVLWJNQVUZVKQQ-UHFFFAOYSA-N
XLogP4.56
TPSA128.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate (CID 118522709) is ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate is CCOC(=O)CN(CCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1)Cc1cccnc1.
What is the InChIKey of ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate?
The InChIKey is FVLWJNQVUZVKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N8O4/c1-2-43-25(41)18-38(16-19-5-3-8-33-14-19)11-12-39-17-23(36-28(42)22-15-35-40-10-4-9-34-27(22)40)26(37-39)21-13-20(30)6-7-24(21)44-29(31)32/h3-10,13-15,17,29H,2,11-12,16,18H2,1H3,(H,36,42).
What are the key properties of ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate?
ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate has a molecular weight of 625.04 g/mol, XLogP of 4.56, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]ethyl-(pyridin-3-ylmethyl)amino]acetate is sourced from PubChem (CID 118522709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).