7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen

C33H44F3N7O4S — CID 143904234

IUPAC7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCOCC4)cn(CCC(C)C)c3c2)cn1.[H][H].[H][H].[H][H]
InChIInChI=1S/C33H38F3N7O4S.3H2/c1-4-37-32(46)41-28-16-23(31-40-27(19-48-31)33(34,35)36)24(17-39-28)21-5-6-22-26(15-21)43(9-7-20(2)3)18-25(29(22)44)30(45)38-8-10-42-11-13-47-14-12-42;;;/h5-6,15-20H,4,7-14H2,1-3H3,(H,38,45)(H2,37,39,41,46);3*1H
InChIKeyDNSALNXEXCFTEF-UHFFFAOYSA-N
MW691.82 g/mol
LogP6.19
Rot. Bonds11

About 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen

7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen (PubChem CID 143904234) has the molecular formula C33H44F3N7O4S and a molecular weight of 691.82 g/mol. Its IUPAC name is 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen
PubChem CID143904234
Molecular FormulaC33H44F3N7O4S
Molecular Weight691.82 g/mol
Exact Mass691.31
IUPAC Name7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCOCC4)cn(CCC(C)C)c3c2)cn1.[H][H].[H][H].[H][H]
InChIInChI=1S/C33H38F3N7O4S.3H2/c1-4-37-32(46)41-28-16-23(31-40-27(19-48-31)33(34,35)36)24(17-39-28)21-5-6-22-26(15-21)43(9-7-20(2)3)18-25(29(22)44)30(45)38-8-10-42-11-13-47-14-12-42;;;/h5-6,15-20H,4,7-14H2,1-3H3,(H,38,45)(H2,37,39,41,46);3*1H
InChIKeyDNSALNXEXCFTEF-UHFFFAOYSA-N
XLogP6.19
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.82
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen?
The IUPAC name of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen (CID 143904234) is 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen?
The canonical SMILES for 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)NCCN4CCOCC4)cn(CCC(C)C)c3c2)cn1.[H][H].[H][H].[H][H].
What is the InChIKey of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen?
The InChIKey is DNSALNXEXCFTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O4S.3H2/c1-4-37-32(46)41-28-16-23(31-40-27(19-48-31)33(34,35)36)24(17-39-28)21-5-6-22-26(15-21)43(9-7-20(2)3)18-25(29(22)44)30(45)38-8-10-42-11-13-47-14-12-42;;;/h5-6,15-20H,4,7-14H2,1-3H3,(H,38,45)(H2,37,39,41,46);3*1H.
What are the key properties of 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen?
7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen has a molecular weight of 691.82 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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]-1-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-4-oxoquinoline-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 143904234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).