[(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid

C26H31F3N4O3 — CID 170331394

About [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid

[(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid (PubChem CID 170331394) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
• PubChem CID: 170331394
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid
• SMILES: CN(C(=O)[C@@H]1CC[C@H](NC(=O)O)C1)C(c1ccc(N[C@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
• InChI: InChI=1S/C26H31F3N4O3/c1-25(2)19-7-5-4-6-15(19)13-21(25)31-18-10-11-20(30-14-18)22(26(27,28)29)33(3)23(34)16-8-9-17(12-16)32-24(35)36/h4-7,10-11,14,16-17,21-22,31-32H,8-9,12-13H2,1-3H3,(H,35,36)/t16-,17+,21+,22?/m1/s1
• InChIKey: VRRXBLIUOIIBJS-BSISXAQPSA-N
• XLogP: 4.89
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid?

The IUPAC name of [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid (CID 170331394) is [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid.

What is the SMILES notation for [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid?

The canonical SMILES for [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid is CN(C(=O)[C@@H]1CC[C@H](NC(=O)O)C1)C(c1ccc(N[C@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.

What is the InChIKey of [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid?

The InChIKey is VRRXBLIUOIIBJS-BSISXAQPSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-25(2)19-7-5-4-6-15(19)13-21(25)31-18-10-11-20(30-14-18)22(26(27,28)29)33(3)23(34)16-8-9-17(12-16)32-24(35)36/h4-7,10-11,14,16-17,21-22,31-32H,8-9,12-13H2,1-3H3,(H,35,36)/t16-,17+,21+,22?/m1/s1.

What are the key properties of [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid?

[(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid has a molecular weight of 504.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[1-[5-[[(2S)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl]carbamic acid is sourced from PubChem (CID 170331394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).