N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide

C27H25F4N4O8P — CID 140852904

IUPACN-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2c3c(C(=O)NCCN(C)C)c4c(C(F)(F)F)c2OP(=O)(O3)O4)c(F)c1
InChIInChI=1S/C27H25F4N4O8P/c1-4-40-17-11-18(36)33-12-15(17)13-5-6-14(16(28)9-13)10-19(37)34-22-24-20(26(38)32-7-8-35(2)3)23-21(27(29,30)31)25(22)43-44(39,41-23)42-24/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyNVEYMFJTEVAMAV-UHFFFAOYSA-N
MW640.48 g/mol
LogP4.34
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide

N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide (PubChem CID 140852904) has the molecular formula C27H25F4N4O8P and a molecular weight of 640.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide
PubChem CID140852904
Molecular FormulaC27H25F4N4O8P
Molecular Weight640.48 g/mol
Exact Mass640.13
IUPAC NameN-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide
SMILESCCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2c3c(C(=O)NCCN(C)C)c4c(C(F)(F)F)c2OP(=O)(O3)O4)c(F)c1
InChIInChI=1S/C27H25F4N4O8P/c1-4-40-17-11-18(36)33-12-15(17)13-5-6-14(16(28)9-13)10-19(37)34-22-24-20(26(38)32-7-8-35(2)3)23-21(27(29,30)31)25(22)43-44(39,41-23)42-24/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyNVEYMFJTEVAMAV-UHFFFAOYSA-N
XLogP4.34
TPSA148.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.48
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide with MolForge

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Related Compounds

[N-[2-(dimethylamino)ethyl]-3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(trifluoromethyl)anilino]phosphonic acid
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CID 175740543
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CID 78427301
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CID 163362835
3-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 163362816
N-[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]acetamide
CID 140670921
N-[2-(dimethylamino)ethyl]-3-[[2-[4-(5-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-5-(pentafluoro-λ6-sulfanyl)benzamide
CID 175390634
2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]acetamide
CID 163362774
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CID 90435613
3-[2-amino-1-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]-2-oxoethyl]-N-[2-(3-fluoroazetidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
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CID 164853355

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide (CID 140852904) is N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide is CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2c3c(C(=O)NCCN(C)C)c4c(C(F)(F)F)c2OP(=O)(O3)O4)c(F)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide?
The InChIKey is NVEYMFJTEVAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N4O8P/c1-4-40-17-11-18(36)33-12-15(17)13-5-6-14(16(28)9-13)10-19(37)34-22-24-20(26(38)32-7-8-35(2)3)23-21(27(29,30)31)25(22)43-44(39,41-23)42-24/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,32,38)(H,33,36)(H,34,37).
What are the key properties of N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide?
N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide has a molecular weight of 640.48 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-6-[[2-[4-(4-ethoxy-6-oxo-1H-pyridin-3-yl)-2-fluorophenyl]acetyl]amino]-1-oxo-10-(trifluoromethyl)-2,8,9-trioxa-1λ5-phosphatricyclo[3.3.1.13,7]deca-3,5,7(10)-triene-4-carboxamide is sourced from PubChem (CID 140852904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).