7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide

C35H36F3N9O3S — CID 59415920

IUPAC7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4cccnc4)c3c2)cn1
InChIInChI=1S/C35H36F3N9O3S/c1-3-40-34(50)44-30-16-25(33-43-29(21-51-33)35(36,37)38)26(18-42-30)23-6-7-24-28(15-23)47(19-22-5-4-8-39-17-22)20-27(31(24)48)32(49)41-9-10-46-13-11-45(2)12-14-46/h4-8,15-18,20-21H,3,9-14,19H2,1-2H3,(H,41,49)(H2,40,42,44,50)
InChIKeySRFBSNYPNCVNQN-UHFFFAOYSA-N
MW719.79 g/mol
LogP4.77
Rot. Bonds10

About 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide

7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide (PubChem CID 59415920) has the molecular formula C35H36F3N9O3S and a molecular weight of 719.79 g/mol. Its IUPAC name is 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
PubChem CID59415920
Molecular FormulaC35H36F3N9O3S
Molecular Weight719.79 g/mol
Exact Mass719.26
IUPAC Name7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4cccnc4)c3c2)cn1
InChIInChI=1S/C35H36F3N9O3S/c1-3-40-34(50)44-30-16-25(33-43-29(21-51-33)35(36,37)38)26(18-42-30)23-6-7-24-28(15-23)47(19-22-5-4-8-39-17-22)20-27(31(24)48)32(49)41-9-10-46-13-11-45(2)12-14-46/h4-8,15-18,20-21H,3,9-14,19H2,1-2H3,(H,41,49)(H2,40,42,44,50)
InChIKeySRFBSNYPNCVNQN-UHFFFAOYSA-N
XLogP4.77
TPSA137.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.79
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide (CID 59415920) is 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCN(C)CC4)cn(Cc4cccnc4)c3c2)cn1.
What is the InChIKey of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
The InChIKey is SRFBSNYPNCVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O3S/c1-3-40-34(50)44-30-16-25(33-43-29(21-51-33)35(36,37)38)26(18-42-30)23-6-7-24-28(15-23)47(19-22-5-4-8-39-17-22)20-27(31(24)48)32(49)41-9-10-46-13-11-45(2)12-14-46/h4-8,15-18,20-21H,3,9-14,19H2,1-2H3,(H,41,49)(H2,40,42,44,50).
What are the key properties of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide?
7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide has a molecular weight of 719.79 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-4-oxo-1-(pyridin-3-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 59415920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).