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

C26H26ClF2N7O4 — CID 118522510

IUPACethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H26ClF2N7O4/c1-2-39-22(37)15-34-10-6-17(7-11-34)36-14-20(32-25(38)19-13-31-35-9-3-8-30-24(19)35)23(33-36)18-12-16(27)4-5-21(18)40-26(28)29/h3-5,8-9,12-14,17,26H,2,6-7,10-11,15H2,1H3,(H,32,38)
InChIKeyRVZBPMKIFCZDJK-UHFFFAOYSA-N
MW573.99 g/mol
LogP4.30
Rot. Bonds9

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

ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate (PubChem CID 118522510) has the molecular formula C26H26ClF2N7O4 and a molecular weight of 573.99 g/mol. Its IUPAC name is ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate
PubChem CID118522510
Molecular FormulaC26H26ClF2N7O4
Molecular Weight573.99 g/mol
Exact Mass573.17
IUPAC Nameethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C26H26ClF2N7O4/c1-2-39-22(37)15-34-10-6-17(7-11-34)36-14-20(32-25(38)19-13-31-35-9-3-8-30-24(19)35)23(33-36)18-12-16(27)4-5-21(18)40-26(28)29/h3-5,8-9,12-14,17,26H,2,6-7,10-11,15H2,1H3,(H,32,38)
InChIKeyRVZBPMKIFCZDJK-UHFFFAOYSA-N
XLogP4.30
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate (CID 118522510) is ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate?
The InChIKey is RVZBPMKIFCZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O4/c1-2-39-22(37)15-34-10-6-17(7-11-34)36-14-20(32-25(38)19-13-31-35-9-3-8-30-24(19)35)23(33-36)18-12-16(27)4-5-21(18)40-26(28)29/h3-5,8-9,12-14,17,26H,2,6-7,10-11,15H2,1H3,(H,32,38).
What are the key properties of ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate?
ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate has a molecular weight of 573.99 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 118522510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).