N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

C30H29F3N6O4 — CID 170021674

About N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide

N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170021674) has the molecular formula C30H29F3N6O4 and a molecular weight of 594.59 g/mol. Its IUPAC name is N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 170021674
• Molecular Formula: C30H29F3N6O4
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.22
• IUPAC Name: N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1c[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3cc(F)cc(F)c3OCC23CC3)cc1F
• InChI: InChI=1S/C30H29F3N6O4/c1-13(2)23-26(39-43-38-23)29(41)37-25(22-18-7-16(31)8-20(33)27(18)42-12-30(22)5-6-30)28(40)36-17-9-19(32)24(35-11-17)21-14(3)10-34-15(21)4/h7-11,13,22,25,34H,5-6,12H2,1-4H3,(H,36,40)(H,37,41)/t22?,25-/m0/s1
• InChIKey: SBBOHOOXFHCKAD-TUXUZCGSSA-N
• XLogP: 5.31
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide (CID 170021674) is N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is Cc1c[nH]c(C)c1-c1ncc(NC(=O)[C@@H](NC(=O)c2nonc2C(C)C)C2c3cc(F)cc(F)c3OCC23CC3)cc1F.

What is the InChIKey of N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is SBBOHOOXFHCKAD-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H29F3N6O4/c1-13(2)23-26(39-43-38-23)29(41)37-25(22-18-7-16(31)8-20(33)27(18)42-12-30(22)5-6-30)28(40)36-17-9-19(32)24(35-11-17)21-14(3)10-34-15(21)4/h7-11,13,22,25,34H,5-6,12H2,1-4H3,(H,36,40)(H,37,41)/t22?,25-/m0/s1.

What are the key properties of N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide?

N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6,8-difluorospiro[2,4-dihydrochromene-3,1'-cyclopropane]-4-yl)-2-[[6-(2,4-dimethyl-1H-pyrrol-3-yl)-5-fluoro-3-pyridinyl]amino]-2-oxoethyl]-4-propan-2-yl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170021674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).