N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C54H54Cl2F4N16O8 — CID 158855132

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/2C27H27ClF2N8O4/c2*28-17-2-3-22(42-27(29)30)18(14-17)23-20(33-25(39)19-15-32-37-6-1-5-31-24(19)37)16-38(34-23)21-4-7-36(26(21)40)9-8-35-10-12-41-13-11-35/h2*1-3,5-6,14-16,21,27H,4,7-13H2,(H,33,39)
InChIKeyIZYKNEUQWMGRLP-UHFFFAOYSA-N
MW1202.03 g/mol
LogP6.41
Rot. Bonds18

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158855132) has the molecular formula C54H54Cl2F4N16O8 and a molecular weight of 1202.03 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158855132
Molecular FormulaC54H54Cl2F4N16O8
Molecular Weight1202.03 g/mol
Exact Mass1200.36
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/2C27H27ClF2N8O4/c2*28-17-2-3-22(42-27(29)30)18(14-17)23-20(33-25(39)19-15-32-37-6-1-5-31-24(19)37)16-38(34-23)21-4-7-36(26(21)40)9-8-35-10-12-41-13-11-35/h2*1-3,5-6,14-16,21,27H,4,7-13H2,(H,33,39)
InChIKeyIZYKNEUQWMGRLP-UHFFFAOYSA-N
XLogP6.41
TPSA238.24 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001202.03
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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Related Compounds

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CID 70496162
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CID 70497692
CID 92136008
CID 92136008
CID 118522313
CID 118522313
CID 118522314
CID 118522314
CID 118522315
CID 118522315
CID 118522317
CID 118522317
CID 118522318
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CID 118522321
CID 118522321

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158855132) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.O=C(Nc1cn(C2CCN(CCN3CCOCC3)C2=O)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IZYKNEUQWMGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27ClF2N8O4/c2*28-17-2-3-22(42-27(29)30)18(14-17)23-20(33-25(39)19-15-32-37-6-1-5-31-24(19)37)16-38(34-23)21-4-7-36(26(21)40)9-8-35-10-12-41-13-11-35/h2*1-3,5-6,14-16,21,27H,4,7-13H2,(H,33,39).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1202.03 g/mol, XLogP of 6.41, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158855132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).