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

C29H29F4N7O — CID 162544479

IUPACN-[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
SMILESCc1ccc(C(=O)Nc2cc(CNC(C)C)c(F)c(C(F)(F)F)c2)cc1N1C=C(c2cnc3[nH]ccc3c2)NN1C
InChIInChI=1S/C29H29F4N7O/c1-16(2)35-14-21-10-22(12-23(26(21)30)29(31,32)33)37-28(41)19-6-5-17(3)25(11-19)40-15-24(38-39(40)4)20-9-18-7-8-34-27(18)36-13-20/h5-13,15-16,35,38H,14H2,1-4H3,(H,34,36)(H,37,41)
InChIKeyXFGPEEJYXWFELZ-UHFFFAOYSA-N
MW567.59 g/mol
LogP5.95
Rot. Bonds7

About 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

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 (PubChem CID 162544479) has the molecular formula C29H29F4N7O and a molecular weight of 567.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID162544479
Molecular FormulaC29H29F4N7O
Molecular Weight567.59 g/mol
Exact Mass567.24
IUPAC NameN-[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
SMILESCc1ccc(C(=O)Nc2cc(CNC(C)C)c(F)c(C(F)(F)F)c2)cc1N1C=C(c2cnc3[nH]ccc3c2)NN1C
InChIInChI=1S/C29H29F4N7O/c1-16(2)35-14-21-10-22(12-23(26(21)30)29(31,32)33)37-28(41)19-6-5-17(3)25(11-19)40-15-24(38-39(40)4)20-9-18-7-8-34-27(18)36-13-20/h5-13,15-16,35,38H,14H2,1-4H3,(H,34,36)(H,37,41)
InChIKeyXFGPEEJYXWFELZ-UHFFFAOYSA-N
XLogP5.95
TPSA88.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
CID 162544616
N-[4-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
CID 162544565
N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 58366482
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366707
3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
CID 162600445
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[(propan-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366570
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034869
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylacetamide
CID 166063006
4-(diethylaminomethyl)-N-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)phenyl]-3-(trifluoromethyl)benzamide
CID 155618614
N-[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 90655293
3-[4-(1-fluoro-1-iodoethyl)phenyl]-N-[4-methyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazol-1-yl]phenyl]benzamide
CID 166921846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cc(CNC(C)C)c(F)c(C(F)(F)F)c2)cc1N1C=C(c2cnc3[nH]ccc3c2)NN1C.
What is the InChIKey of 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?
The InChIKey is XFGPEEJYXWFELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N7O/c1-16(2)35-14-21-10-22(12-23(26(21)30)29(31,32)33)37-28(41)19-6-5-17(3)25(11-19)40-15-24(38-39(40)4)20-9-18-7-8-34-27(18)36-13-20/h5-13,15-16,35,38H,14H2,1-4H3,(H,34,36)(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 567.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162544479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).