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

C21H20ClF3N6O2 — CID 169058691

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

methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (PubChem CID 169058691) has the molecular formula C21H20ClF3N6O2 and a molecular weight of 480.88 g/mol. Its IUPAC name is methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
• PubChem CID: 169058691
• Molecular Formula: C21H20ClF3N6O2
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.13
• IUPAC Name: methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CC=C(C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl
• InChI: InChI=1S/C21H20ClF3N6O2/c1-10-3-4-11(7-26-10)29-19-28-9-14(21(23,24)25)17(31-19)13-8-27-18-12(13)5-6-15(16(18)22)30-20(32)33-2/h3,5-6,8-9,11,26-27H,4,7H2,1-2H3,(H,30,32)(H,28,29,31)/t11-/m0/s1
• InChIKey: ZQXWTOJUQCVNLK-NSHDSACASA-N
• XLogP: 5.15
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?

The IUPAC name of methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate (CID 169058691) is methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate.

What is the SMILES notation for methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?

The canonical SMILES for methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is COC(=O)Nc1ccc2c(-c3nc(N[C@H]4CC=C(C)NC4)ncc3C(F)(F)F)c[nH]c2c1Cl.

What is the InChIKey of methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?

The InChIKey is ZQXWTOJUQCVNLK-NSHDSACASA-N. The full InChI is InChI=1S/C21H20ClF3N6O2/c1-10-3-4-11(7-26-10)29-19-28-9-14(21(23,24)25)17(31-19)13-8-27-18-12(13)5-6-15(16(18)22)30-20(32)33-2/h3,5-6,8-9,11,26-27H,4,7H2,1-2H3,(H,30,32)(H,28,29,31)/t11-/m0/s1.

What are the key properties of methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate?

methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate has a molecular weight of 480.88 g/mol, XLogP of 5.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-chloro-3-[2-[[(3S)-6-methyl-1,2,3,4-tetrahydropyridin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]carbamate is sourced from PubChem (CID 169058691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).