[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate

C23H27F3N6O2 — CID 169428874

IUPAC[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C23H27F3N6O2/c1-22(2)8-7-13(10-29-22)30-20-28-12-17(23(24,25)26)19(31-20)16-11-27-18-9-14(5-6-15(16)18)34-21(33)32(3)4/h5-6,9,11-13,27,29H,7-8,10H2,1-4H3,(H,28,30,31)/t13-/m0/s1
InChIKeyNNBDRBOKXGABKW-ZDUSSCGKSA-N
MW476.50 g/mol
LogP4.65
Rot. Bonds4

About [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate

[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate (PubChem CID 169428874) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate
PubChem CID169428874
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Name[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C23H27F3N6O2/c1-22(2)8-7-13(10-29-22)30-20-28-12-17(23(24,25)26)19(31-20)16-11-27-18-9-14(5-6-15(16)18)34-21(33)32(3)4/h5-6,9,11-13,27,29H,7-8,10H2,1-4H3,(H,28,30,31)/t13-/m0/s1
InChIKeyNNBDRBOKXGABKW-ZDUSSCGKSA-N
XLogP4.65
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate (CID 169428874) is [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate?
The InChIKey is NNBDRBOKXGABKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-22(2)8-7-13(10-29-22)30-20-28-12-17(23(24,25)26)19(31-20)16-11-27-18-9-14(5-6-15(16)18)34-21(33)32(3)4/h5-6,9,11-13,27,29H,7-8,10H2,1-4H3,(H,28,30,31)/t13-/m0/s1.
What are the key properties of [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate?
[3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate has a molecular weight of 476.50 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 169428874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).