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

C20H20BrF3N6O2 — CID 162641734

IUPACmethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)21)16-13(20(22,23)24)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/m0/s1
InChIKeyCZGJOYSALAXVAZ-JTQLQIEISA-N
MW513.32 g/mol
LogP4.75
Rot. Bonds4

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

methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 162641734) has the molecular formula C20H20BrF3N6O2 and a molecular weight of 513.32 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]carbamate.

Molecular Properties

Compound Namemethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID162641734
Molecular FormulaC20H20BrF3N6O2
Molecular Weight513.32 g/mol
Exact Mass512.08
IUPAC Namemethyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)21)16-13(20(22,23)24)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/m0/s1
InChIKeyCZGJOYSALAXVAZ-JTQLQIEISA-N
XLogP4.75
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-amino-4-(5-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]acetamide
CID 56662956
N-[4-[2-amino-4-(7-bromo-1H-indol-3-yl)pyrimidin-5-yl]phenyl]acetamide
CID 56662957
4-(7-bromo-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162644426
US20230295130, Example T-14
CID 163907360
US20230295130, Example T-15
CID 163980609
US20230295130, Example T-145
CID 169058648
US20230295130, Example T-163
CID 169058651
US20230295130, Example T-153
CID 169058654
US20230295130, Example T-162
CID 169058656
US20230295130, Example T-168
CID 169058657
US20230295130, Example T-175
CID 169058662
US20230295130, Example T-100
CID 169058673

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]carbamate?
The IUPAC name of methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 162641734) is methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
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]carbamate?
The canonical SMILES for methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-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]carbamate?
The InChIKey is CZGJOYSALAXVAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)21)16-13(20(22,23)24)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/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]carbamate?
methyl N-[7-bromo-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 513.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 4 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]carbamate is sourced from PubChem (CID 162641734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).