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

C27H27ClF2N8O5 — CID 118522334

IUPACmethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-42-23(40)13-32-17-5-9-36(10-6-17)22(39)15-37-14-20(34-26(41)19-12-33-38-8-2-7-31-25(19)38)24(35-37)18-11-16(28)3-4-21(18)43-27(29)30/h2-4,7-8,11-12,14,17,27,32H,5-6,9-10,13,15H2,1H3,(H,34,41)
InChIKeyBNLRXUDZIXWGOT-UHFFFAOYSA-N
MW617.01 g/mol
LogP2.85
Rot. Bonds10

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

methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate (PubChem CID 118522334) has the molecular formula C27H27ClF2N8O5 and a molecular weight of 617.01 g/mol. Its IUPAC name is methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
PubChem CID118522334
Molecular FormulaC27H27ClF2N8O5
Molecular Weight617.01 g/mol
Exact Mass616.18
IUPAC Namemethyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate
SMILESCOC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C27H27ClF2N8O5/c1-42-23(40)13-32-17-5-9-36(10-6-17)22(39)15-37-14-20(34-26(41)19-12-33-38-8-2-7-31-25(19)38)24(35-37)18-11-16(28)3-4-21(18)43-27(29)30/h2-4,7-8,11-12,14,17,27,32H,5-6,9-10,13,15H2,1H3,(H,34,41)
InChIKeyBNLRXUDZIXWGOT-UHFFFAOYSA-N
XLogP2.85
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The IUPAC name of methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate (CID 118522334) is methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate is COC(=O)CNC1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
The InChIKey is BNLRXUDZIXWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O5/c1-42-23(40)13-32-17-5-9-36(10-6-17)22(39)15-37-14-20(34-26(41)19-12-33-38-8-2-7-31-25(19)38)24(35-37)18-11-16(28)3-4-21(18)43-27(29)30/h2-4,7-8,11-12,14,17,27,32H,5-6,9-10,13,15H2,1H3,(H,34,41).
What are the key properties of methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate?
methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate has a molecular weight of 617.01 g/mol, XLogP of 2.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-[3-[5-chloro-2-(difluoromethoxy)phenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetyl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 118522334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).