(3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C22H21Cl2F3N4O2 — CID 170331421

About (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

(3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 170331421) has the molecular formula C22H21Cl2F3N4O2 and a molecular weight of 501.34 g/mol. Its IUPAC name is (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 170331421
• Molecular Formula: C22H21Cl2F3N4O2
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.10
• IUPAC Name: (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• SMILES: CN(C(=O)[C@H]1CNC(=O)C1)C(c1ccc(NC2Cc3ccc(Cl)c(Cl)c3C2)nc1)C(F)(F)F
• InChI: InChI=1S/C22H21Cl2F3N4O2/c1-31(21(33)13-7-18(32)29-10-13)20(22(25,26)27)12-3-5-17(28-9-12)30-14-6-11-2-4-16(23)19(24)15(11)8-14/h2-5,9,13-14,20H,6-8,10H2,1H3,(H,28,30)(H,29,32)/t13-,14?,20?/m1/s1
• InChIKey: YUQYTVFFOSPFBK-WCGZIJFHSA-N
• XLogP: 4.17
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 170331421) is (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(C(=O)[C@H]1CNC(=O)C1)C(c1ccc(NC2Cc3ccc(Cl)c(Cl)c3C2)nc1)C(F)(F)F.

What is the InChIKey of (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?

The InChIKey is YUQYTVFFOSPFBK-WCGZIJFHSA-N. The full InChI is InChI=1S/C22H21Cl2F3N4O2/c1-31(21(33)13-7-18(32)29-10-13)20(22(25,26)27)12-3-5-17(28-9-12)30-14-6-11-2-4-16(23)19(24)15(11)8-14/h2-5,9,13-14,20H,6-8,10H2,1H3,(H,28,30)(H,29,32)/t13-,14?,20?/m1/s1.

What are the key properties of (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?

(3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 501.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-[6-[(4,5-dichloro-2,3-dihydro-1H-inden-2-yl)amino]-3-pyridinyl]-2,2,2-trifluoroethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170331421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).