3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile

C11H11ClFN5O — CID 87608031

IUPAC3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H11ClFN5O/c12-11-15-5-8(13)10(17-11)16-7-2-4-18(6-7)9(19)1-3-14/h5,7H,1-2,4,6H2,(H,15,16,17)/t7-/m1/s1
InChIKeyLNCPJIKDZAFTOM-SSDOTTSWSA-N
MW283.69 g/mol
LogP1.20
Rot. Bonds3

About 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 87608031) has the molecular formula C11H11ClFN5O and a molecular weight of 283.69 g/mol. Its IUPAC name is 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID87608031
Molecular FormulaC11H11ClFN5O
Molecular Weight283.69 g/mol
Exact Mass283.06
IUPAC Name3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H11ClFN5O/c12-11-15-5-8(13)10(17-11)16-7-2-4-18(6-7)9(19)1-3-14/h5,7H,1-2,4,6H2,(H,15,16,17)/t7-/m1/s1
InChIKeyLNCPJIKDZAFTOM-SSDOTTSWSA-N
XLogP1.20
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Chloro-5-fluoropyrimidin-4-yl)pyrrolidin-3-amine
CID 51138331
N-[1-(2-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-3-yl]-3-sulfanylpropanamide
CID 177681117
(S)-N-(1-(5-Fluoropyrimidin-2-yl)ethyl)acetamide
CID 58367416
N-(1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}pyrrolidin-3-YL)acetamide
CID 77097348
(4S)-4-[(5-fluoropyrimidin-2-yl)amino]-1-propylpyrrolidin-2-one
CID 164632969
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58897091
N-[1-(5-fluoropyrimidin-2-yl)ethyl]acetamide
CID 66624238
N-[1-(2-amino-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-cyanoacetamide
CID 70976843
3-[4-(2-Amino-5-fluoropyrimidin-4-yl)piperazin-1-yl]-3-oxopropanenitrile
CID 71138079
4-(2-Amino-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 71138119
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 72456417
(S)-tert-butyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)pyrrolidine-1-carboxylate
CID 86667413

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 87608031) is 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CC[C@@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is LNCPJIKDZAFTOM-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H11ClFN5O/c12-11-15-5-8(13)10(17-11)16-7-2-4-18(6-7)9(19)1-3-14/h5,7H,1-2,4,6H2,(H,15,16,17)/t7-/m1/s1.
What are the key properties of 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 283.69 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 87608031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).