4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide

C21H20FN5O4 — CID 122508785

IUPAC4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(NC(=O)C4(F)CC4)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C21H20FN5O4/c1-26-10-9-21(31,19(26)30)6-5-13-3-2-4-14(11-13)27-12-15(16(25-27)17(23)28)24-18(29)20(22)7-8-20/h2-4,11-12,31H,7-10H2,1H3,(H2,23,28)(H,24,29)/t21-/m0/s1
InChIKeyJHVZEPXBKZIHSQ-NRFANRHFSA-N
MW425.42 g/mol
LogP0.36
Rot. Bonds4

About 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide

4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (PubChem CID 122508785) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
PubChem CID122508785
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3cc(NC(=O)C4(F)CC4)c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C21H20FN5O4/c1-26-10-9-21(31,19(26)30)6-5-13-3-2-4-14(11-13)27-12-15(16(25-27)17(23)28)24-18(29)20(22)7-8-20/h2-4,11-12,31H,7-10H2,1H3,(H2,23,28)(H,24,29)/t21-/m0/s1
InChIKeyJHVZEPXBKZIHSQ-NRFANRHFSA-N
XLogP0.36
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide (CID 122508785) is 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-n3cc(NC(=O)C4(F)CC4)c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is JHVZEPXBKZIHSQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-26-10-9-21(31,19(26)30)6-5-13-3-2-4-14(11-13)27-12-15(16(25-27)17(23)28)24-18(29)20(22)7-8-20/h2-4,11-12,31H,7-10H2,1H3,(H2,23,28)(H,24,29)/t21-/m0/s1.
What are the key properties of 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide?
4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 425.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-fluorocyclopropanecarbonyl)amino]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 122508785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).