5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile

C19H21ClFN5O2 — CID 122507761

IUPAC5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
SMILESCCOc1c([C@H](C)n2nc(C)c(C#N)c2N)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C19H21ClFN5O2/c1-4-28-18-12(10(3)26-19(23)13(7-22)9(2)25-26)6-14(20)17(21)16(18)11-5-15(27)24-8-11/h6,10-11H,4-5,8,23H2,1-3H3,(H,24,27)/t10-,11-/m0/s1
InChIKeyRBDZXYMSVYEWSL-QWRGUYRKSA-N
MW405.86 g/mol
LogP3.05
Rot. Bonds5

About 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile

5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile (PubChem CID 122507761) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
PubChem CID122507761
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
SMILESCCOc1c([C@H](C)n2nc(C)c(C#N)c2N)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C19H21ClFN5O2/c1-4-28-18-12(10(3)26-19(23)13(7-22)9(2)25-26)6-14(20)17(21)16(18)11-5-15(27)24-8-11/h6,10-11H,4-5,8,23H2,1-3H3,(H,24,27)/t10-,11-/m0/s1
InChIKeyRBDZXYMSVYEWSL-QWRGUYRKSA-N
XLogP3.05
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
CID 77461264
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one;hydrochloride
CID 122507750
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
CID 122527158
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
CID 122511227
4-(5-chloro-2-ethoxy-3-ethyl-6-fluorophenyl)pyrrolidin-2-one
CID 151607410
(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
CID 175807292
4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]-1,3-oxazolidin-2-one
CID 134823457
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanamide
CID 86677794
4-[5-[(1R)-1-(8-amino-1-chloroimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyrrolidin-2-one
CID 161090995

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile (CID 122507761) is 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile is CCOc1c([C@H](C)n2nc(C)c(C#N)c2N)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1.
What is the InChIKey of 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile?
The InChIKey is RBDZXYMSVYEWSL-QWRGUYRKSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-4-28-18-12(10(3)26-19(23)13(7-22)9(2)25-26)6-14(20)17(21)16(18)11-5-15(27)24-8-11/h6,10-11H,4-5,8,23H2,1-3H3,(H,24,27)/t10-,11-/m0/s1.
What are the key properties of 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile?
5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile has a molecular weight of 405.86 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 122507761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).