N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H25F6N7O3 — CID 137010349

IUPACN-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILES[H]/N=N/NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(COCC)c(C(F)(F)F)n2)ccc1F
InChIInChI=1S/C29H25F6N7O3/c1-2-45-15-18-13-42(40-27(18)29(33,34)35)14-25(43)38-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-37-26)17-5-6-23(32)22(11-17)28(44)39-41-36/h3-9,11-13,24H,2,10,14-15H2,1H3,(H,38,43)(H2,36,39,44)/t24-/m0/s1
InChIKeyIKDVUBLIOWTVMN-DEOSSOPVSA-N
MW633.55 g/mol
LogP5.69
Rot. Bonds12

About N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 137010349) has the molecular formula C29H25F6N7O3 and a molecular weight of 633.55 g/mol. Its IUPAC name is N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID137010349
Molecular FormulaC29H25F6N7O3
Molecular Weight633.55 g/mol
Exact Mass633.19
IUPAC NameN-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILES[H]/N=N/NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(COCC)c(C(F)(F)F)n2)ccc1F
InChIInChI=1S/C29H25F6N7O3/c1-2-45-15-18-13-42(40-27(18)29(33,34)35)14-25(43)38-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-37-26)17-5-6-23(32)22(11-17)28(44)39-41-36/h3-9,11-13,24H,2,10,14-15H2,1H3,(H,38,43)(H2,36,39,44)/t24-/m0/s1
InChIKeyIKDVUBLIOWTVMN-DEOSSOPVSA-N
XLogP5.69
TPSA134.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 137010349) is N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is [H]/N=N/NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2cc(COCC)c(C(F)(F)F)n2)ccc1F.
What is the InChIKey of N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is IKDVUBLIOWTVMN-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25F6N7O3/c1-2-45-15-18-13-42(40-27(18)29(33,34)35)14-25(43)38-24(10-16-8-19(30)12-20(31)9-16)26-21(4-3-7-37-26)17-5-6-23(32)22(11-17)28(44)39-41-36/h3-9,11-13,24H,2,10,14-15H2,1H3,(H,38,43)(H2,36,39,44)/t24-/m0/s1.
What are the key properties of N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 633.55 g/mol, XLogP of 5.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazenyl-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-(ethoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 137010349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).