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

C20H26F4N4O4 — CID 87869015

IUPAC(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H26F4N4O4/c21-17(22)10-28(12-2-1-3-12)15(9-25)19(30)26-14-5-4-13(8-16(14)32-20(23)24)27-6-7-31-11-18(27)29/h4-5,8,12,15,17,20H,1-3,6-7,9-11,25H2,(H,26,30)/t15-/m0/s1
InChIKeyJGPVWKHALUEEKF-HNNXBMFYSA-N
MW462.44 g/mol
LogP2.04
Rot. Bonds10

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

(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87869015) has the molecular formula C20H26F4N4O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87869015
Molecular FormulaC20H26F4N4O4
Molecular Weight462.44 g/mol
Exact Mass462.19
IUPAC Name(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H26F4N4O4/c21-17(22)10-28(12-2-1-3-12)15(9-25)19(30)26-14-5-4-13(8-16(14)32-20(23)24)27-6-7-31-11-18(27)29/h4-5,8,12,15,17,20H,1-3,6-7,9-11,25H2,(H,26,30)/t15-/m0/s1
InChIKeyJGPVWKHALUEEKF-HNNXBMFYSA-N
XLogP2.04
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869104
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
5-chloro-N-[(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91256786
5-chloro-N-[(2R)-2-[cyclobutyl(2,2-dimethylpropyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91308591
(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869027
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868730
(2R)-3-amino-2-[2,2-difluoroethyl(2,2,2-trifluoroethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868391
5-chloro-N-[(2S)-2-[cyclopropyl(methyl)amino]-3-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517742
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87869015) is (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1OC(F)F)N(CC(F)F)C1CCC1.
What is the InChIKey of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is JGPVWKHALUEEKF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26F4N4O4/c21-17(22)10-28(12-2-1-3-12)15(9-25)19(30)26-14-5-4-13(8-16(14)32-20(23)24)27-6-7-31-11-18(27)29/h4-5,8,12,15,17,20H,1-3,6-7,9-11,25H2,(H,26,30)/t15-/m0/s1.
What are the key properties of (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 462.44 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87869015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).