3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one

C20H18BrF3N6O2 — CID 169428887

IUPAC3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(-c3nc(N[C@H]4CCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H18BrF3N6O2/c21-15-14(30-5-6-32-19(30)31)2-1-11-12(8-26-17(11)15)16-13(20(22,23)24)9-27-18(29-16)28-10-3-4-25-7-10/h1-2,8-10,25-26H,3-7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyMPNPVJWRYQUBBW-JTQLQIEISA-N
MW511.30 g/mol
LogP4.14
Rot. Bonds4

About 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one

3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one (PubChem CID 169428887) has the molecular formula C20H18BrF3N6O2 and a molecular weight of 511.30 g/mol. Its IUPAC name is 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one
PubChem CID169428887
Molecular FormulaC20H18BrF3N6O2
Molecular Weight511.30 g/mol
Exact Mass510.06
IUPAC Name3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(-c3nc(N[C@H]4CCNC4)ncc3C(F)(F)F)c[nH]c2c1Br
InChIInChI=1S/C20H18BrF3N6O2/c21-15-14(30-5-6-32-19(30)31)2-1-11-12(8-26-17(11)15)16-13(20(22,23)24)9-27-18(29-16)28-10-3-4-25-7-10/h1-2,8-10,25-26H,3-7H2,(H,27,28,29)/t10-/m0/s1
InChIKeyMPNPVJWRYQUBBW-JTQLQIEISA-N
XLogP4.14
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.30
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one (CID 169428887) is 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc2c(-c3nc(N[C@H]4CCNC4)ncc3C(F)(F)F)c[nH]c2c1Br.
What is the InChIKey of 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one?
The InChIKey is MPNPVJWRYQUBBW-JTQLQIEISA-N. The full InChI is InChI=1S/C20H18BrF3N6O2/c21-15-14(30-5-6-32-19(30)31)2-1-11-12(8-26-17(11)15)16-13(20(22,23)24)9-27-18(29-16)28-10-3-4-25-7-10/h1-2,8-10,25-26H,3-7H2,(H,27,28,29)/t10-/m0/s1.
What are the key properties of 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one?
3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one has a molecular weight of 511.30 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bromo-3-[2-[[(3S)-pyrrolidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 169428887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).