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

C20H20BrF3N6O2 — CID 169428897

IUPACmethyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-6-5-9-10(7-26-17(9)15(14)21)16-11(20(22,23)24)8-27-18(30-16)28-13-4-2-3-12(13)25/h5-8,12-13,26H,2-4,25H2,1H3,(H,29,31)(H,27,28,30)/t12-,13+/m0/s1
InChIKeyYWHIYOFWGHDMAB-QWHCGFSZSA-N
MW513.32 g/mol
LogP4.88
Rot. Bonds4

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

methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate (PubChem CID 169428897) has the molecular formula C20H20BrF3N6O2 and a molecular weight of 513.32 g/mol. Its IUPAC name is methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
PubChem CID169428897
Molecular FormulaC20H20BrF3N6O2
Molecular Weight513.32 g/mol
Exact Mass512.08
IUPAC Namemethyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-6-5-9-10(7-26-17(9)15(14)21)16-11(20(22,23)24)8-27-18(30-16)28-13-4-2-3-12(13)25/h5-8,12-13,26H,2-4,25H2,1H3,(H,29,31)(H,27,28,30)/t12-,13+/m0/s1
InChIKeyYWHIYOFWGHDMAB-QWHCGFSZSA-N
XLogP4.88
TPSA117.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.32
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate (CID 169428897) is methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@@H]4CCC[C@@H]4N)ncc3C(F)(F)F)c[nH]c2c1Br.
What is the InChIKey of methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
The InChIKey is YWHIYOFWGHDMAB-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H20BrF3N6O2/c1-32-19(31)29-14-6-5-9-10(7-26-17(9)15(14)21)16-11(20(22,23)24)8-27-18(30-16)28-13-4-2-3-12(13)25/h5-8,12-13,26H,2-4,25H2,1H3,(H,29,31)(H,27,28,30)/t12-,13+/m0/s1.
What are the key properties of methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate?
methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate has a molecular weight of 513.32 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[2-[[(1R,2S)-2-aminocyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-7-bromo-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).