N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C29H30BrF4N5O3 — CID 171486423

IUPACN-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C29H30BrF4N5O3/c1-4-39-24(11-12-35-39)26(40)37-25(20-9-6-17-5-8-19(30)14-21(17)20)27(41)36-23-10-7-18(13-22(23)31)16(2)28(42)38(3)15-29(32,33)34/h5,7-8,10-14,16,20,25H,4,6,9,15H2,1-3H3,(H,36,41)(H,37,40)/t16-,20+,25-/m0/s1
InChIKeyBXVHDJKEFPBIRB-ZCPGDWHISA-N
MW652.49 g/mol
LogP5.40
Rot. Bonds9

About N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 171486423) has the molecular formula C29H30BrF4N5O3 and a molecular weight of 652.49 g/mol. Its IUPAC name is N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID171486423
Molecular FormulaC29H30BrF4N5O3
Molecular Weight652.49 g/mol
Exact Mass651.15
IUPAC NameN-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccc(Br)cc21
InChIInChI=1S/C29H30BrF4N5O3/c1-4-39-24(11-12-35-39)26(40)37-25(20-9-6-17-5-8-19(30)14-21(17)20)27(41)36-23-10-7-18(13-22(23)31)16(2)28(42)38(3)15-29(32,33)34/h5,7-8,10-14,16,20,25H,4,6,9,15H2,1-3H3,(H,36,41)(H,37,40)/t16-,20+,25-/m0/s1
InChIKeyBXVHDJKEFPBIRB-ZCPGDWHISA-N
XLogP5.40
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 166470636
N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
CID 176668423
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[3-(trifluoromethyl)azetidin-1-yl]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166471017
N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144549
N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024878
N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155025075
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 166470668
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155047163
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
2-ethyl-N-[(3S)-1-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-3-(4-fluorophenyl)-1-oxobutan-2-yl]pyrazole-3-carboxamide
CID 154677630
N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144599
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 154618434

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 171486423) is N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccc(Br)cc21.
What is the InChIKey of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is BXVHDJKEFPBIRB-ZCPGDWHISA-N. The full InChI is InChI=1S/C29H30BrF4N5O3/c1-4-39-24(11-12-35-39)26(40)37-25(20-9-6-17-5-8-19(30)14-21(17)20)27(41)36-23-10-7-18(13-22(23)31)16(2)28(42)38(3)15-29(32,33)34/h5,7-8,10-14,16,20,25H,4,6,9,15H2,1-3H3,(H,36,41)(H,37,40)/t16-,20+,25-/m0/s1.
What are the key properties of N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 652.49 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[2-fluoro-4-[(2S)-1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 171486423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).