4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide

C46H48Cl2F10N10O4 — CID 167532089

IUPAC4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide
SMILESCN(C)[C@H](CNC(=O)/C=C(\c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F.CN(C)[C@H](CNC(=O)C[C@@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F
InChIInChI=1S/C23H25ClF5N5O2.C23H23ClF5N5O2/c2*1-34(2)14(5-12-6-18(26)15(20(30)36)7-17(12)25)11-31-19(35)8-16(21-32-9-13(24)10-33-21)22(3-4-22)23(27,28)29/h6-7,9-10,14,16H,3-5,8,11H2,1-2H3,(H2,30,36)(H,31,35);6-10,14H,3-5,11H2,1-2H3,(H2,30,36)(H,31,35)/b;16-8+/t14-,16-;14-/m00/s1
InChIKeyACIMALXTFBWTSZ-KEBLCUKASA-N
MW1065.84 g/mol
LogP7.13
Rot. Bonds19

About 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide

4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide (PubChem CID 167532089) has the molecular formula C46H48Cl2F10N10O4 and a molecular weight of 1065.84 g/mol. Its IUPAC name is 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide.

Molecular Properties

Compound Name4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide
PubChem CID167532089
Molecular FormulaC46H48Cl2F10N10O4
Molecular Weight1065.84 g/mol
Exact Mass1064.31
IUPAC Name4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide
SMILESCN(C)[C@H](CNC(=O)/C=C(\c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F.CN(C)[C@H](CNC(=O)C[C@@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F
InChIInChI=1S/C23H25ClF5N5O2.C23H23ClF5N5O2/c2*1-34(2)14(5-12-6-18(26)15(20(30)36)7-17(12)25)11-31-19(35)8-16(21-32-9-13(24)10-33-21)22(3-4-22)23(27,28)29/h6-7,9-10,14,16H,3-5,8,11H2,1-2H3,(H2,30,36)(H,31,35);6-10,14H,3-5,11H2,1-2H3,(H2,30,36)(H,31,35)/b;16-8+/t14-,16-;14-/m00/s1
InChIKeyACIMALXTFBWTSZ-KEBLCUKASA-N
XLogP7.13
TPSA202.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.84
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide?
The IUPAC name of 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide (CID 167532089) is 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide.
What is the SMILES notation for 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide?
The canonical SMILES for 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide is CN(C)[C@H](CNC(=O)/C=C(\c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F.CN(C)[C@H](CNC(=O)C[C@@H](c1ncc(Cl)cn1)C1(C(F)(F)F)CC1)Cc1cc(F)c(C(N)=O)cc1F.
What is the InChIKey of 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide?
The InChIKey is ACIMALXTFBWTSZ-KEBLCUKASA-N. The full InChI is InChI=1S/C23H25ClF5N5O2.C23H23ClF5N5O2/c2*1-34(2)14(5-12-6-18(26)15(20(30)36)7-17(12)25)11-31-19(35)8-16(21-32-9-13(24)10-33-21)22(3-4-22)23(27,28)29/h6-7,9-10,14,16H,3-5,8,11H2,1-2H3,(H2,30,36)(H,31,35);6-10,14H,3-5,11H2,1-2H3,(H2,30,36)(H,31,35)/b;16-8+/t14-,16-;14-/m00/s1.
What are the key properties of 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide?
4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide has a molecular weight of 1065.84 g/mol, XLogP of 7.13, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(3R)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide;4-[(2S)-3-[[(Z)-3-(5-chloropyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]prop-2-enoyl]amino]-2-(dimethylamino)propyl]-2,5-difluorobenzamide is sourced from PubChem (CID 167532089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).