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

C21H22BrF3N6O2 — CID 169058705

IUPACmethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C21H22BrF3N6O2/c1-31(20(32)33-2)15-6-5-12-13(9-27-18(12)16(15)22)17-14(21(23,24)25)10-28-19(30-17)29-11-4-3-7-26-8-11/h5-6,9-11,26-27H,3-4,7-8H2,1-2H3,(H,28,29,30)/t11-/m0/s1
InChIKeyWBOMRTAGZDPRMG-NSHDSACASA-N
MW527.35 g/mol
LogP4.77
Rot. Bonds4

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

methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (PubChem CID 169058705) has the molecular formula C21H22BrF3N6O2 and a molecular weight of 527.35 g/mol. Its IUPAC name is methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
PubChem CID169058705
Molecular FormulaC21H22BrF3N6O2
Molecular Weight527.35 g/mol
Exact Mass526.09
IUPAC Namemethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C21H22BrF3N6O2/c1-31(20(32)33-2)15-6-5-12-13(9-27-18(12)16(15)22)17-14(21(23,24)25)10-28-19(30-17)29-11-4-3-7-26-8-11/h5-6,9-11,26-27H,3-4,7-8H2,1-2H3,(H,28,29,30)/t11-/m0/s1
InChIKeyWBOMRTAGZDPRMG-NSHDSACASA-N
XLogP4.77
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.35
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate (CID 169058705) is methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is COC(=O)N(C)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br.
What is the InChIKey of methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
The InChIKey is WBOMRTAGZDPRMG-NSHDSACASA-N. The full InChI is InChI=1S/C21H22BrF3N6O2/c1-31(20(32)33-2)15-6-5-12-13(9-27-18(12)16(15)22)17-14(21(23,24)25)10-28-19(30-17)29-11-4-3-7-26-8-11/h5-6,9-11,26-27H,3-4,7-8H2,1-2H3,(H,28,29,30)/t11-/m0/s1.
What are the key properties of methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate?
methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate has a molecular weight of 527.35 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-N-methylcarbamate is sourced from PubChem (CID 169058705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).