ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate

C23H18ClF2N5O2 — CID 88533825

IUPACethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cnc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)nc2Cl)CC1
InChIInChI=1S/C23H18ClF2N5O2/c1-2-33-22(32)23(7-8-23)16-11-28-20(29-19(16)24)18-15-4-3-9-27-21(15)31(30-18)12-13-5-6-14(25)10-17(13)26/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyMHIXJHUVYJIAGR-UHFFFAOYSA-N
MW469.88 g/mol
LogP4.46
Rot. Bonds6

About ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate

ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate (PubChem CID 88533825) has the molecular formula C23H18ClF2N5O2 and a molecular weight of 469.88 g/mol. Its IUPAC name is ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate
PubChem CID88533825
Molecular FormulaC23H18ClF2N5O2
Molecular Weight469.88 g/mol
Exact Mass469.11
IUPAC Nameethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2cnc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)nc2Cl)CC1
InChIInChI=1S/C23H18ClF2N5O2/c1-2-33-22(32)23(7-8-23)16-11-28-20(29-19(16)24)18-15-4-3-9-27-21(15)31(30-18)12-13-5-6-14(25)10-17(13)26/h3-6,9-11H,2,7-8,12H2,1H3
InChIKeyMHIXJHUVYJIAGR-UHFFFAOYSA-N
XLogP4.46
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate (CID 88533825) is ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2cnc(-c3nn(Cc4ccc(F)cc4F)c4ncccc34)nc2Cl)CC1.
What is the InChIKey of ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate?
The InChIKey is MHIXJHUVYJIAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O2/c1-2-33-22(32)23(7-8-23)16-11-28-20(29-19(16)24)18-15-4-3-9-27-21(15)31(30-18)12-13-5-6-14(25)10-17(13)26/h3-6,9-11H,2,7-8,12H2,1H3.
What are the key properties of ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate?
ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate has a molecular weight of 469.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-chloro-2-[1-[(2,4-difluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 88533825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).