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

C22H24ClF3N6O3 — CID 169428935

IUPACmethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1OC(F)(F)F
InChIInChI=1S/C22H24ClF3N6O3/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)16(32-19)13-9-27-17-12(13)4-5-15(31-20(33)34-3)18(17)35-22(24,25)26/h4-5,9-11,27,29H,6-8H2,1-3H3,(H,31,33)(H,28,30,32)/t11-/m0/s1
InChIKeySNDNQLFXGLDKMW-NSHDSACASA-N
MW512.92 g/mol
LogP5.30
Rot. Bonds5

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

methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-1H-indol-6-yl]carbamate (PubChem CID 169428935) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-6-yl]carbamate
PubChem CID169428935
Molecular FormulaC22H24ClF3N6O3
Molecular Weight512.92 g/mol
Exact Mass512.16
IUPAC Namemethyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1OC(F)(F)F
InChIInChI=1S/C22H24ClF3N6O3/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)16(32-19)13-9-27-17-12(13)4-5-15(31-20(33)34-3)18(17)35-22(24,25)26/h4-5,9-11,27,29H,6-8H2,1-3H3,(H,31,33)(H,28,30,32)/t11-/m0/s1
InChIKeySNDNQLFXGLDKMW-NSHDSACASA-N
XLogP5.30
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-6-yl]carbamate (CID 169428935) is methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-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-(trifluoromethoxy)-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-(trifluoromethoxy)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3Cl)c[nH]c2c1OC(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-(trifluoromethoxy)-1H-indol-6-yl]carbamate?
The InChIKey is SNDNQLFXGLDKMW-NSHDSACASA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c1-21(2)7-6-11(8-29-21)30-19-28-10-14(23)16(32-19)13-9-27-17-12(13)4-5-15(31-20(33)34-3)18(17)35-22(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-(trifluoromethoxy)-1H-indol-6-yl]carbamate?
methyl N-[3-[5-chloro-2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethoxy)-1H-indol-6-yl]carbamate has a molecular weight of 512.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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-(trifluoromethoxy)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).