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

C22H24BrF3N6O2 — CID 169428944

IUPACmethyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCN[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(Br)c(NC(=O)OC)ccc23)n1
InChIInChI=1S/C22H24BrF3N6O2/c1-3-27-14-5-4-6-15(14)30-20-29-10-13(22(24,25)26)18(32-20)12-9-28-19-11(12)7-8-16(17(19)23)31-21(33)34-2/h7-10,14-15,27-28H,3-6H2,1-2H3,(H,31,33)(H,29,30,32)/t14-,15-/m0/s1
InChIKeyAMNFHSUTUISSFB-GJZGRUSLSA-N
MW541.37 g/mol
LogP5.53
Rot. Bonds6

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

methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169428944) has the molecular formula C22H24BrF3N6O2 and a molecular weight of 541.37 g/mol. Its IUPAC name is methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
PubChem CID169428944
Molecular FormulaC22H24BrF3N6O2
Molecular Weight541.37 g/mol
Exact Mass540.11
IUPAC Namemethyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
SMILESCCN[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(Br)c(NC(=O)OC)ccc23)n1
InChIInChI=1S/C22H24BrF3N6O2/c1-3-27-14-5-4-6-15(14)30-20-29-10-13(22(24,25)26)18(32-20)12-9-28-19-11(12)7-8-16(17(19)23)31-21(33)34-2/h7-10,14-15,27-28H,3-6H2,1-2H3,(H,31,33)(H,29,30,32)/t14-,15-/m0/s1
InChIKeyAMNFHSUTUISSFB-GJZGRUSLSA-N
XLogP5.53
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.37
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169428944) is methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is CCN[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3c(Br)c(NC(=O)OC)ccc23)n1.
What is the InChIKey of methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
The InChIKey is AMNFHSUTUISSFB-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24BrF3N6O2/c1-3-27-14-5-4-6-15(14)30-20-29-10-13(22(24,25)26)18(32-20)12-9-28-19-11(12)7-8-16(17(19)23)31-21(33)34-2/h7-10,14-15,27-28H,3-6H2,1-2H3,(H,31,33)(H,29,30,32)/t14-,15-/m0/s1.
What are the key properties of methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?
methyl N-[7-bromo-3-[2-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 541.37 g/mol, XLogP of 5.53, 6 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-[[(1S,2S)-2-(ethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).