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

C22H24ClF3N6O2 — CID 169428926

IUPACmethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C22H24ClF3N6O2/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)17(32-19)13-9-27-18-12(13)4-5-15(31-20(33)34-3)16(18)22(24,25)26/h4-5,9-11,27,29H,6-8H2,1-3H3,(H,31,33)(H,28,30,32)/t11-/m0/s1
InChIKeyMLSFJQILWRBVTL-NSHDSACASA-N
MW496.92 g/mol
LogP5.42
Rot. Bonds4

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

methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (PubChem CID 169428926) has the molecular formula C22H24ClF3N6O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
PubChem CID169428926
Molecular FormulaC22H24ClF3N6O2
Molecular Weight496.92 g/mol
Exact Mass496.16
IUPAC Namemethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C22H24ClF3N6O2/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)17(32-19)13-9-27-18-12(13)4-5-15(31-20(33)34-3)16(18)22(24,25)26/h4-5,9-11,27,29H,6-8H2,1-3H3,(H,31,33)(H,28,30,32)/t11-/m0/s1
InChIKeyMLSFJQILWRBVTL-NSHDSACASA-N
XLogP5.42
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (CID 169428926) is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1C(F)(F)F.
What is the InChIKey of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The InChIKey is MLSFJQILWRBVTL-NSHDSACASA-N. The full InChI is InChI=1S/C22H24ClF3N6O2/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)17(32-19)13-9-27-18-12(13)4-5-15(31-20(33)34-3)16(18)22(24,25)26/h4-5,9-11,27,29H,6-8H2,1-3H3,(H,31,33)(H,28,30,32)/t11-/m0/s1.
What are the key properties of methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate has a molecular weight of 496.92 g/mol, XLogP of 5.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).