N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide

C20H21ClF3N5O3 — CID 146826303

IUPACN-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OCC(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H21ClF3N5O3/c1-2-16(30)26-13-5-3-12(4-6-13)18(31)29-8-7-14(10-29)27-19-25-9-15(21)17(28-19)32-11-20(22,23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1
InChIKeySDAQVTLJJMJVCY-CQSZACIVSA-N
MW471.87 g/mol
LogP3.75
Rot. Bonds7

About N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide

N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide (PubChem CID 146826303) has the molecular formula C20H21ClF3N5O3 and a molecular weight of 471.87 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide
PubChem CID146826303
Molecular FormulaC20H21ClF3N5O3
Molecular Weight471.87 g/mol
Exact Mass471.13
IUPAC NameN-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OCC(F)(F)F)n3)C2)cc1
InChIInChI=1S/C20H21ClF3N5O3/c1-2-16(30)26-13-5-3-12(4-6-13)18(31)29-8-7-14(10-29)27-19-25-9-15(21)17(28-19)32-11-20(22,23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1
InChIKeySDAQVTLJJMJVCY-CQSZACIVSA-N
XLogP3.75
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide?
The IUPAC name of N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide (CID 146826303) is N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide?
The canonical SMILES for N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OCC(F)(F)F)n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide?
The InChIKey is SDAQVTLJJMJVCY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClF3N5O3/c1-2-16(30)26-13-5-3-12(4-6-13)18(31)29-8-7-14(10-29)27-19-25-9-15(21)17(28-19)32-11-20(22,23)24/h3-6,9,14H,2,7-8,10-11H2,1H3,(H,26,30)(H,25,27,28)/t14-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide?
N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide has a molecular weight of 471.87 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[5-chloro-4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]propanamide is sourced from PubChem (CID 146826303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).