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

C29H31F4N5O3 — CID 166470636

IUPACN-[(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
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccccc21
InChIInChI=1S/C29H31F4N5O3/c1-4-38-24(13-14-34-38)26(39)36-25(21-11-9-18-7-5-6-8-20(18)21)27(40)35-23-12-10-19(15-22(23)30)17(2)28(41)37(3)16-29(31,32)33/h5-8,10,12-15,17,21,25H,4,9,11,16H2,1-3H3,(H,35,40)(H,36,39)/t17-,21+,25-/m0/s1
InChIKeyLYIGLFOMCLPCDW-QBFCQJJASA-N
MW573.59 g/mol
LogP4.63
Rot. Bonds9

About 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

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 (PubChem CID 166470636) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166470636
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC NameN-[(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
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccccc21
InChIInChI=1S/C29H31F4N5O3/c1-4-38-24(13-14-34-38)26(39)36-25(21-11-9-18-7-5-6-8-20(18)21)27(40)35-23-12-10-19(15-22(23)30)17(2)28(41)37(3)16-29(31,32)33/h5-8,10,12-15,17,21,25H,4,9,11,16H2,1-3H3,(H,35,40)(H,36,39)/t17-,21+,25-/m0/s1
InChIKeyLYIGLFOMCLPCDW-QBFCQJJASA-N
XLogP4.63
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N(C)CC(F)(F)F)cc1F)[C@@H]1CCc2ccccc21.
What is the InChIKey of 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?
The InChIKey is LYIGLFOMCLPCDW-QBFCQJJASA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-4-38-24(13-14-34-38)26(39)36-25(21-11-9-18-7-5-6-8-20(18)21)27(40)35-23-12-10-19(15-22(23)30)17(2)28(41)37(3)16-29(31,32)33/h5-8,10,12-15,17,21,25H,4,9,11,16H2,1-3H3,(H,35,40)(H,36,39)/t17-,21+,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.59 g/mol, XLogP of 4.63, 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)-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 166470636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).