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

C26H31F3N4O3 — CID 170331176

IUPAC[(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate
SMILESCN(C(=O)[C@@H]1CC[C@H](OC(N)=O)C1)[C@@H](c1ccc(N[C@@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O3/c1-25(2)19-7-5-4-6-15(19)13-21(25)32-17-9-11-20(31-14-17)22(26(27,28)29)33(3)23(34)16-8-10-18(12-16)36-24(30)35/h4-7,9,11,14,16,18,21-22,32H,8,10,12-13H2,1-3H3,(H2,30,35)/t16-,18+,21-,22+/m1/s1
InChIKeyHBWAWODAZXPLOY-JSOTWZDUSA-N
MW504.55 g/mol
LogP4.72
Rot. Bonds6

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

[(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate (PubChem CID 170331176) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate.

Molecular Properties

Compound Name[(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate
PubChem CID170331176
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name[(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate
SMILESCN(C(=O)[C@@H]1CC[C@H](OC(N)=O)C1)[C@@H](c1ccc(N[C@@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F
InChIInChI=1S/C26H31F3N4O3/c1-25(2)19-7-5-4-6-15(19)13-21(25)32-17-9-11-20(31-14-17)22(26(27,28)29)33(3)23(34)16-8-10-18(12-16)36-24(30)35/h4-7,9,11,14,16,18,21-22,32H,8,10,12-13H2,1-3H3,(H2,30,35)/t16-,18+,21-,22+/m1/s1
InChIKeyHBWAWODAZXPLOY-JSOTWZDUSA-N
XLogP4.72
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate?
The IUPAC name of [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate (CID 170331176) is [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate.
What is the SMILES notation for [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate?
The canonical SMILES for [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate is CN(C(=O)[C@@H]1CC[C@H](OC(N)=O)C1)[C@@H](c1ccc(N[C@@H]2Cc3ccccc3C2(C)C)cn1)C(F)(F)F.
What is the InChIKey of [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate?
The InChIKey is HBWAWODAZXPLOY-JSOTWZDUSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-25(2)19-7-5-4-6-15(19)13-21(25)32-17-9-11-20(31-14-17)22(26(27,28)29)33(3)23(34)16-8-10-18(12-16)36-24(30)35/h4-7,9,11,14,16,18,21-22,32H,8,10,12-13H2,1-3H3,(H2,30,35)/t16-,18+,21-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate?
[(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate has a molecular weight of 504.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(1S)-1-[5-[[(2R)-3,3-dimethyl-1,2-dihydroinden-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclopentyl] carbamate is sourced from PubChem (CID 170331176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).