methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate

C21H22BrF3N6O2 — CID 169428881

IUPACmethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br
InChIInChI=1S/C21H22BrF3N6O2/c1-31-10-13(12-5-6-15(16(22)18(12)31)29-20(32)33-2)17-14(21(23,24)25)9-27-19(30-17)28-11-4-3-7-26-8-11/h5-6,9-11,26H,3-4,7-8H2,1-2H3,(H,29,32)(H,27,28,30)/t11-/m0/s1
InChIKeyMURADGLCIZTJLN-NSHDSACASA-N
MW527.35 g/mol
LogP4.76
Rot. Bonds4

About methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate

methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate (PubChem CID 169428881) has the molecular formula C21H22BrF3N6O2 and a molecular weight of 527.35 g/mol. Its IUPAC name is methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate
PubChem CID169428881
Molecular FormulaC21H22BrF3N6O2
Molecular Weight527.35 g/mol
Exact Mass526.09
IUPAC Namemethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br
InChIInChI=1S/C21H22BrF3N6O2/c1-31-10-13(12-5-6-15(16(22)18(12)31)29-20(32)33-2)17-14(21(23,24)25)9-27-19(30-17)28-11-4-3-7-26-8-11/h5-6,9-11,26H,3-4,7-8H2,1-2H3,(H,29,32)(H,27,28,30)/t11-/m0/s1
InChIKeyMURADGLCIZTJLN-NSHDSACASA-N
XLogP4.76
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate (CID 169428881) is methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br.
What is the InChIKey of methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate?
The InChIKey is MURADGLCIZTJLN-NSHDSACASA-N. The full InChI is InChI=1S/C21H22BrF3N6O2/c1-31-10-13(12-5-6-15(16(22)18(12)31)29-20(32)33-2)17-14(21(23,24)25)9-27-19(30-17)28-11-4-3-7-26-8-11/h5-6,9-11,26H,3-4,7-8H2,1-2H3,(H,29,32)(H,27,28,30)/t11-/m0/s1.
What are the key properties of methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate?
methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate has a molecular weight of 527.35 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]carbamate is sourced from PubChem (CID 169428881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).