4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

C32H33F3N6O3 — CID 155076930

IUPAC4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C32H33F3N6O3/c1-19-3-4-21(15-25(19)40-30(43)31(10-11-31)27-23-7-12-36-28(23)38-18-37-27)29(42)39-22-5-6-26(24(16-22)32(33,34)35)44-17-20-8-13-41(2)14-9-20/h3-7,12,15-16,18,20H,8-11,13-14,17H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38)
InChIKeyFECGNZAYTJHJIY-UHFFFAOYSA-N
MW606.65 g/mol
LogP5.93
Rot. Bonds8

About 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide

4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 155076930) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
PubChem CID155076930
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C32H33F3N6O3/c1-19-3-4-21(15-25(19)40-30(43)31(10-11-31)27-23-7-12-36-28(23)38-18-37-27)29(42)39-22-5-6-26(24(16-22)32(33,34)35)44-17-20-8-13-41(2)14-9-20/h3-7,12,15-16,18,20H,8-11,13-14,17H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38)
InChIKeyFECGNZAYTJHJIY-UHFFFAOYSA-N
XLogP5.93
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide (CID 155076930) is 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(OCC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is FECGNZAYTJHJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-19-3-4-21(15-25(19)40-30(43)31(10-11-31)27-23-7-12-36-28(23)38-18-37-27)29(42)39-22-5-6-26(24(16-22)32(33,34)35)44-17-20-8-13-41(2)14-9-20/h3-7,12,15-16,18,20H,8-11,13-14,17H2,1-2H3,(H,39,42)(H,40,43)(H,36,37,38).
What are the key properties of 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide?
4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 606.65 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)phenyl]-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 155076930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).