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

C20H20ClF3N6O2 — CID 169428927

IUPACmethyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C20H20ClF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)20(22,23)24)16-13(21)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/m0/s1
InChIKeyITPJVXGANRPCHO-JTQLQIEISA-N
MW468.87 g/mol
LogP4.64
Rot. Bonds4

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

methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (PubChem CID 169428927) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
PubChem CID169428927
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Namemethyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1C(F)(F)F
InChIInChI=1S/C20H20ClF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)20(22,23)24)16-13(21)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/m0/s1
InChIKeyITPJVXGANRPCHO-JTQLQIEISA-N
XLogP4.64
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.64
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)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The IUPAC name of methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate (CID 169428927) is methyl N-[3-[5-chloro-2-[[(3S)-piperidin-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)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The canonical SMILES for methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c2c1C(F)(F)F.
What is the InChIKey of methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
The InChIKey is ITPJVXGANRPCHO-JTQLQIEISA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-32-19(31)29-14-5-4-11-12(8-26-17(11)15(14)20(22,23)24)16-13(21)9-27-18(30-16)28-10-3-2-6-25-7-10/h4-5,8-10,25-26H,2-3,6-7H2,1H3,(H,29,31)(H,27,28,30)/t10-/m0/s1.
What are the key properties of methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate?
methyl N-[3-[5-chloro-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate has a molecular weight of 468.87 g/mol, XLogP of 4.64, 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)-piperidin-3-yl]amino]pyrimidin-4-yl]-7-(trifluoromethyl)-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169428927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).