N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide

C37H44F6N6O6 — CID 178030789

About N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide (PubChem CID 178030789) has the molecular formula C37H44F6N6O6 and a molecular weight of 782.78 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide
• PubChem CID: 178030789
• Molecular Formula: C37H44F6N6O6
• Molecular Weight: 782.78 g/mol
• Exact Mass: 782.32
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide
• SMILES: O=C(N[C@H](C(=O)Nc1cc2c(cc1F)C(N1CC(C(F)(F)F)OCC1=O)CC1(CCN(C3COC3)CC1)O2)C(C1CC1)C1CC1)c1ccnn1CCC(F)F
• InChI: InChI=1S/C37H44F6N6O6/c38-24-13-23-27(48-16-29(37(41,42)43)54-19-31(48)50)15-36(7-11-47(12-8-36)22-17-53-18-22)55-28(23)14-25(24)45-35(52)33(32(20-1-2-20)21-3-4-21)46-34(51)26-5-9-44-49(26)10-6-30(39)40/h5,9,13-14,20-22,27,29-30,32-33H,1-4,6-8,10-12,15-19H2,(H,45,52)(H,46,51)/t27?,29?,33-/m0/s1
• InChIKey: NLFQCQDAODEBHA-JSJPEOMGSA-N
• XLogP: 4.70
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.78
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide (CID 178030789) is N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide is O=C(N[C@H](C(=O)Nc1cc2c(cc1F)C(N1CC(C(F)(F)F)OCC1=O)CC1(CCN(C3COC3)CC1)O2)C(C1CC1)C1CC1)c1ccnn1CCC(F)F.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide?

The InChIKey is NLFQCQDAODEBHA-JSJPEOMGSA-N. The full InChI is InChI=1S/C37H44F6N6O6/c38-24-13-23-27(48-16-29(37(41,42)43)54-19-31(48)50)15-36(7-11-47(12-8-36)22-17-53-18-22)55-28(23)14-25(24)45-35(52)33(32(20-1-2-20)21-3-4-21)46-34(51)26-5-9-44-49(26)10-6-30(39)40/h5,9,13-14,20-22,27,29-30,32-33H,1-4,6-8,10-12,15-19H2,(H,45,52)(H,46,51)/t27?,29?,33-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide has a molecular weight of 782.78 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[[6-fluoro-1'-(oxetan-3-yl)-4-[5-oxo-2-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]amino]-3-oxopropan-2-yl]-2-(3,3-difluoropropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 178030789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).