3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C29H31F4N7O — CID 71034846

IUPAC3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnc2[nH]ccc2c1
InChIInChI=1S/C29H31F4N7O/c1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)38-28(41)19-6-5-17(3)25(11-19)40(35)15-24(34)20-9-18-7-8-36-27(18)37-13-20/h5-13,15-16H,14,34-35H2,1-4H3,(H,36,37)(H,38,41)/b24-15-
InChIKeyWEXPDAQSLKFZFM-IWIPYMOSSA-N
MW569.61 g/mol
LogP5.76
Rot. Bonds8

About 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 71034846) has the molecular formula C29H31F4N7O and a molecular weight of 569.61 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID71034846
Molecular FormulaC29H31F4N7O
Molecular Weight569.61 g/mol
Exact Mass569.25
IUPAC Name3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnc2[nH]ccc2c1
InChIInChI=1S/C29H31F4N7O/c1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)38-28(41)19-6-5-17(3)25(11-19)40(35)15-24(34)20-9-18-7-8-36-27(18)37-13-20/h5-13,15-16H,14,34-35H2,1-4H3,(H,36,37)(H,38,41)/b24-15-
InChIKeyWEXPDAQSLKFZFM-IWIPYMOSSA-N
XLogP5.76
TPSA116.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-(2-acetamidopyrimidin-5-yl)-2-aminoethenyl]-aminoamino]-N-[4-chloro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035058
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71035195
3-[amino-[(Z)-2-(dimethylamino)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[2-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 162544486
N-[4-fluoro-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-triazol-3-yl]benzamide
CID 162544479
4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 155618614
3-[amino-[(Z)-2-amino-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034847
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
CID 71034876
3-[[(Z)-2-(2-acetamido-1,3-thiazol-5-yl)-2-aminoethenyl]-aminoamino]-N-[2-methoxy-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 89209893
3-[amino-[(Z)-2-(dimethylamino)-2-(5-methoxy-3-pyridinyl)ethenyl]amino]-4-methyl-N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 154470970
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-(3-morpholin-4-ylpropoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 71034865
3-[amino-[(Z)-2-amino-2-(1,6-dimethylpyridazin-4-yl)ethenyl]amino]-N-[3-tert-butyl-4-methoxy-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-4-methylbenzamide
CID 176528782

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 71034846) is 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN(C)C(C)C)c(F)c(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnc2[nH]ccc2c1.
What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is WEXPDAQSLKFZFM-IWIPYMOSSA-N. The full InChI is InChI=1S/C29H31F4N7O/c1-16(2)39(4)14-21-10-22(12-23(26(21)30)29(31,32)33)38-28(41)19-6-5-17(3)25(11-19)40(35)15-24(34)20-9-18-7-8-36-27(18)37-13-20/h5-13,15-16H,14,34-35H2,1-4H3,(H,36,37)(H,38,41)/b24-15-.
What are the key properties of 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 569.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(Z)-2-amino-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]amino]-N-[4-fluoro-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 71034846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).