N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C28H34F3N5O3 — CID 177368727

About N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368727) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368727
• Molecular Formula: C28H34F3N5O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CC[C@H]2NC(=O)CC(F)(F)F)C(C1CC1)C1CC1
• InChI: InChI=1S/C28H34F3N5O3/c1-15(2)36-22(11-12-32-36)26(38)35-25(24(16-3-4-16)17-5-6-17)27(39)33-19-8-9-20-18(13-19)7-10-21(20)34-23(37)14-28(29,30)31/h8-9,11-13,15-17,21,24-25H,3-7,10,14H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t21-,25+/m1/s1
• InChIKey: PIKPMUVKZTYWIB-BWKNWUBXSA-N
• XLogP: 4.69
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368727) is N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CC[C@H]2NC(=O)CC(F)(F)F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is PIKPMUVKZTYWIB-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-15(2)36-22(11-12-32-36)26(38)35-25(24(16-3-4-16)17-5-6-17)27(39)33-19-8-9-20-18(13-19)7-10-21(20)34-23(37)14-28(29,30)31/h8-9,11-13,15-17,21,24-25H,3-7,10,14H2,1-2H3,(H,33,39)(H,34,37)(H,35,38)/t21-,25+/m1/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[[(1R)-1-(3,3,3-trifluoropropanoylamino)-2,3-dihydro-1H-inden-5-yl]amino]propan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).