4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

C30H31F3N8O2 — CID 157025106

IUPAC4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESCCc1cc(/N=c2\ncccc3c2N=C/C(=C2/C=C(N)CN=C2C(F)(F)F)C3)ccc1C(=O)NCC(=O)N1CCNCC1
InChIInChI=1S/C30H31F3N8O2/c1-2-18-13-22(5-6-23(18)29(43)39-17-25(42)41-10-8-35-9-11-41)40-28-26-19(4-3-7-36-28)12-20(15-37-26)24-14-21(34)16-38-27(24)30(31,32)33/h3-7,13-15,35H,2,8-12,16-17,34H2,1H3,(H,39,43)/b24-20-,40-28-
InChIKeyQRGWYIBOLDNPON-UYSRCGSFSA-N
MW592.63 g/mol
LogP2.45
Rot. Bonds5

About 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (PubChem CID 157025106) has the molecular formula C30H31F3N8O2 and a molecular weight of 592.63 g/mol. Its IUPAC name is 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
PubChem CID157025106
Molecular FormulaC30H31F3N8O2
Molecular Weight592.63 g/mol
Exact Mass592.25
IUPAC Name4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESCCc1cc(/N=c2\ncccc3c2N=C/C(=C2/C=C(N)CN=C2C(F)(F)F)C3)ccc1C(=O)NCC(=O)N1CCNCC1
InChIInChI=1S/C30H31F3N8O2/c1-2-18-13-22(5-6-23(18)29(43)39-17-25(42)41-10-8-35-9-11-41)40-28-26-19(4-3-7-36-28)12-20(15-37-26)24-14-21(34)16-38-27(24)30(31,32)33/h3-7,13-15,35H,2,8-12,16-17,34H2,1H3,(H,39,43)/b24-20-,40-28-
InChIKeyQRGWYIBOLDNPON-UYSRCGSFSA-N
XLogP2.45
TPSA137.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (CID 157025106) is 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is CCc1cc(/N=c2\ncccc3c2N=C/C(=C2/C=C(N)CN=C2C(F)(F)F)C3)ccc1C(=O)NCC(=O)N1CCNCC1.
What is the InChIKey of 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The InChIKey is QRGWYIBOLDNPON-UYSRCGSFSA-N. The full InChI is InChI=1S/C30H31F3N8O2/c1-2-18-13-22(5-6-23(18)29(43)39-17-25(42)41-10-8-35-9-11-41)40-28-26-19(4-3-7-36-28)12-20(15-37-26)24-14-21(34)16-38-27(24)30(31,32)33/h3-7,13-15,35H,2,8-12,16-17,34H2,1H3,(H,39,43)/b24-20-,40-28-.
What are the key properties of 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide has a molecular weight of 592.63 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-3-[3-amino-6-(trifluoromethyl)-2H-pyridin-5-ylidene]-4H-pyrido[2,3-c]azepin-9-ylidene]amino]-2-ethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 157025106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).