N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide

C31H37ClF2N6O3 — CID 143577258

IUPACN-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide
SMILESCN(Cc1c(C[C@H](C=O)CC(=O)N2CCC(N(C)/C=C\N(C=O)c3ccccc3)CC2)cc(Cl)c2[nH]ncc12)CC(F)F
InChIInChI=1S/C31H37ClF2N6O3/c1-37(19-29(33)34)18-27-23(16-28(32)31-26(27)17-35-36-31)14-22(20-41)15-30(43)39-10-8-24(9-11-39)38(2)12-13-40(21-42)25-6-4-3-5-7-25/h3-7,12-13,16-17,20-22,24,29H,8-11,14-15,18-19H2,1-2H3,(H,35,36)/b13-12-/t22-/m0/s1
InChIKeyUMHFBRIEUUBRSC-MLUDITRGSA-N
MW615.13 g/mol
LogP4.72
Rot. Bonds14

About N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide

N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide (PubChem CID 143577258) has the molecular formula C31H37ClF2N6O3 and a molecular weight of 615.13 g/mol. Its IUPAC name is N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide.

Molecular Properties

Compound NameN-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide
PubChem CID143577258
Molecular FormulaC31H37ClF2N6O3
Molecular Weight615.13 g/mol
Exact Mass614.26
IUPAC NameN-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide
SMILESCN(Cc1c(C[C@H](C=O)CC(=O)N2CCC(N(C)/C=C\N(C=O)c3ccccc3)CC2)cc(Cl)c2[nH]ncc12)CC(F)F
InChIInChI=1S/C31H37ClF2N6O3/c1-37(19-29(33)34)18-27-23(16-28(32)31-26(27)17-35-36-31)14-22(20-41)15-30(43)39-10-8-24(9-11-39)38(2)12-13-40(21-42)25-6-4-3-5-7-25/h3-7,12-13,16-17,20-22,24,29H,8-11,14-15,18-19H2,1-2H3,(H,35,36)/b13-12-/t22-/m0/s1
InChIKeyUMHFBRIEUUBRSC-MLUDITRGSA-N
XLogP4.72
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.13
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide with MolForge

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Related Compounds

(2S)-2-[[7-chloro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxo-4-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]butanal
CID 143577193
1-(5-chloro-6-fluoro-1H-indazol-7-yl)-2,2-difluoro-2-[1-(2-methoxyacetyl)piperidin-4-yl]ethanone
CID 139528480
3-[1-[2-[(7S)-4-chloro-9-(2,2-dimethylpropyl)-8-oxo-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetyl]piperidin-4-yl]-1-phenylimidazolidine-2,4-dione
CID 11978315
N-[3-[methyl-[1-(4-oxopentanoyl)piperidin-4-yl]amino]quinolin-4-yl]formamide
CID 143294446
5-[(Z)-2-[(1-acetylpiperidin-4-yl)-methylamino]ethenyl]-1H-pyrazole-4-carbaldehyde
CID 164917472
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(N-methylanilino)piperidin-1-yl]ethanone
CID 119900206
4-chloro-7-[2-oxo-2-[4-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]-9-(pyridin-4-ylmethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-8-one
CID 68825527
2-[3-[benzyl(methyl)amino]pyrrolidin-1-yl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-oxoacetamide
CID 166187748
[3-[benzyl(methyl)amino]pyrrolidin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 166216627
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
(12S)-7-chloro-14-(2,2-dimethylpropyl)-12-[2-oxo-2-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]ethyl]-4,5,14-triazatricyclo[7.6.0.02,6]pentadeca-1,3,6,8-tetraen-13-one
CID 143228188
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide?
The IUPAC name of N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide (CID 143577258) is N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide.
What is the SMILES notation for N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide?
The canonical SMILES for N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide is CN(Cc1c(C[C@H](C=O)CC(=O)N2CCC(N(C)/C=C\N(C=O)c3ccccc3)CC2)cc(Cl)c2[nH]ncc12)CC(F)F.
What is the InChIKey of N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide?
The InChIKey is UMHFBRIEUUBRSC-MLUDITRGSA-N. The full InChI is InChI=1S/C31H37ClF2N6O3/c1-37(19-29(33)34)18-27-23(16-28(32)31-26(27)17-35-36-31)14-22(20-41)15-30(43)39-10-8-24(9-11-39)38(2)12-13-40(21-42)25-6-4-3-5-7-25/h3-7,12-13,16-17,20-22,24,29H,8-11,14-15,18-19H2,1-2H3,(H,35,36)/b13-12-/t22-/m0/s1.
What are the key properties of N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide?
N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide has a molecular weight of 615.13 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[[1-[(3S)-3-[[7-chloro-4-[[2,2-difluoroethyl(methyl)amino]methyl]-1H-indazol-5-yl]methyl]-4-oxobutanoyl]piperidin-4-yl]-methylamino]ethenyl]-N-phenylformamide is sourced from PubChem (CID 143577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).