(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C20H26F4N4O3 — CID 87868861

IUPAC(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H26F4N4O3/c21-17(22)10-28(13-2-1-3-13)16(9-25)20(30)26-12-4-5-15(14(8-12)19(23)24)27-6-7-31-11-18(27)29/h4-5,8,13,16-17,19H,1-3,6-7,9-11,25H2,(H,26,30)/t16-/m0/s1
InChIKeyCUFOFGHWFZHCCW-INIZCTEOSA-N
MW446.45 g/mol
LogP2.37
Rot. Bonds9

About (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87868861) has the molecular formula C20H26F4N4O3 and a molecular weight of 446.45 g/mol. Its IUPAC name is (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87868861
Molecular FormulaC20H26F4N4O3
Molecular Weight446.45 g/mol
Exact Mass446.19
IUPAC Name(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H26F4N4O3/c21-17(22)10-28(13-2-1-3-13)16(9-25)20(30)26-12-4-5-15(14(8-12)19(23)24)27-6-7-31-11-18(27)29/h4-5,8,13,16-17,19H,1-3,6-7,9-11,25H2,(H,26,30)/t16-/m0/s1
InChIKeyCUFOFGHWFZHCCW-INIZCTEOSA-N
XLogP2.37
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
[(2R)-2-[cyclopropyl(methyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]azanide
CID 159790402
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869015
5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90737523
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 90870768
5-chloro-N-[(2R)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91169600
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87868861) is (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)N(CC(F)F)C1CCC1.
What is the InChIKey of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is CUFOFGHWFZHCCW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26F4N4O3/c21-17(22)10-28(13-2-1-3-13)16(9-25)20(30)26-12-4-5-15(14(8-12)19(23)24)27-6-7-31-11-18(27)29/h4-5,8,13,16-17,19H,1-3,6-7,9-11,25H2,(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 446.45 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87868861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).