N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C75H101F2N13O11 — CID 170229254

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 170229254) has the molecular formula C75H101F2N13O11 and a molecular weight of 1398.71 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 170229254
• Molecular Formula: C75H101F2N13O11
• Molecular Weight: 1398.71 g/mol
• Exact Mass: 1397.77
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCC(=O)N[C@@H](C(=O)N1CCOC([C@]23C[C@@H](C)C4CC(CN(C(=O)[C@H](NC(=O)[C@H](C)OC)[C@@H](C)c5ccc(NC(=O)[C@@H](NC(=O)c6ccnn6CC)C(C6CC6)C6CC6)c(F)c5)C2)C43)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCN2CCOCC2)C(C2CC2)C2CC2)c(F)c1
• InChI: InChI=1S/C75H101F2N13O11/c1-8-60(91)82-64(42(4)49-18-20-55(53(76)35-49)81-72(96)67(62(47-14-15-47)48-16-17-48)85-70(94)58-23-25-79-90(58)27-26-86-28-31-100-32-29-86)73(97)87-30-33-101-59(39-87)75-37-41(3)52-34-51(63(52)75)38-88(40-75)74(98)65(83-68(92)44(6)99-7)43(5)50-19-21-56(54(77)36-50)80-71(95)66(61(45-10-11-45)46-12-13-46)84-69(93)57-22-24-78-89(57)9-2/h18-25,35-36,41-48,51-52,59,61-67H,8-17,26-34,37-40H2,1-7H3,(H,80,95)(H,81,96)(H,82,91)(H,83,92)(H,84,93)(H,85,94)/t41-,42+,43+,44+,51?,52?,59?,63?,64-,65-,66+,67+,75+/m1/s1
• InChIKey: BOZXXKPYBVHOCQ-VRPWIWBASA-N
• XLogP: 6.73
• TPSA: 281.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.71
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 170229254) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCOC([C@]23C[C@@H](C)C4CC(CN(C(=O)[C@H](NC(=O)[C@H](C)OC)[C@@H](C)c5ccc(NC(=O)[C@@H](NC(=O)c6ccnn6CC)C(C6CC6)C6CC6)c(F)c5)C2)C43)C1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2CCN2CCOCC2)C(C2CC2)C2CC2)c(F)c1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is BOZXXKPYBVHOCQ-VRPWIWBASA-N. The full InChI is InChI=1S/C75H101F2N13O11/c1-8-60(91)82-64(42(4)49-18-20-55(53(76)35-49)81-72(96)67(62(47-14-15-47)48-16-17-48)85-70(94)58-23-25-79-90(58)27-26-86-28-31-100-32-29-86)73(97)87-30-33-101-59(39-87)75-37-41(3)52-34-51(63(52)75)38-88(40-75)74(98)65(83-68(92)44(6)99-7)43(5)50-19-21-56(54(77)36-50)80-71(95)66(61(45-10-11-45)46-12-13-46)84-69(93)57-22-24-78-89(57)9-2/h18-25,35-36,41-48,51-52,59,61-67H,8-17,26-34,37-40H2,1-7H3,(H,80,95)(H,81,96)(H,82,91)(H,83,92)(H,84,93)(H,85,94)/t41-,42+,43+,44+,51?,52?,59?,63?,64-,65-,66+,67+,75+/m1/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 1398.71 g/mol, XLogP of 6.73, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(1S,4R,6S)-6-[4-[(2R,3S)-3-[4-[[(2S)-3,3-dicyclopropyl-2-[[2-(2-morpholin-4-ylethyl)pyrazole-3-carbonyl]amino]propanoyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoyl]morpholin-2-yl]-4-methyl-8-azatricyclo[4.3.1.03,10]decan-8-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 170229254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).