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

C22H24BrF3N6O2 — CID 169428882

IUPACmethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br
InChIInChI=1S/C22H24BrF3N6O2/c1-31-11-14(13-6-7-16(17(23)19(13)31)32(2)21(33)34-3)18-15(22(24,25)26)10-28-20(30-18)29-12-5-4-8-27-9-12/h6-7,10-12,27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/m0/s1
InChIKeyKDMWJFUIMNXUPH-LBPRGKRZSA-N
MW541.37 g/mol
LogP4.78
Rot. Bonds4

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

methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate (PubChem CID 169428882) has the molecular formula C22H24BrF3N6O2 and a molecular weight of 541.37 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]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate
PubChem CID169428882
Molecular FormulaC22H24BrF3N6O2
Molecular Weight541.37 g/mol
Exact Mass540.11
IUPAC Namemethyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)cn(C)c2c1Br
InChIInChI=1S/C22H24BrF3N6O2/c1-31-11-14(13-6-7-16(17(23)19(13)31)32(2)21(33)34-3)18-15(22(24,25)26)10-28-20(30-18)29-12-5-4-8-27-9-12/h6-7,10-12,27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/m0/s1
InChIKeyKDMWJFUIMNXUPH-LBPRGKRZSA-N
XLogP4.78
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.37
LogP ≤ 54.78
H-Bond Donors ≤ 52
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]-N-methylcarbamate?
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]-N-methylcarbamate (CID 169428882) is methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate.
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]-N-methylcarbamate?
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]-N-methylcarbamate is COC(=O)N(C)c1ccc2c(-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]-N-methylcarbamate?
The InChIKey is KDMWJFUIMNXUPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24BrF3N6O2/c1-31-11-14(13-6-7-16(17(23)19(13)31)32(2)21(33)34-3)18-15(22(24,25)26)10-28-20(30-18)29-12-5-4-8-27-9-12/h6-7,10-12,27H,4-5,8-9H2,1-3H3,(H,28,29,30)/t12-/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]-N-methylcarbamate?
methyl N-[7-bromo-1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]indol-6-yl]-N-methylcarbamate has a molecular weight of 541.37 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 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]-N-methylcarbamate is sourced from PubChem (CID 169428882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).