N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C33H39F4N7O3 — CID 166470706

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470706) has the molecular formula C33H39F4N7O3 and a molecular weight of 657.71 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 166470706
• Molecular Formula: C33H39F4N7O3
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.31
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: Cc1ccc(Nc2cc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)c(F)cc2C(C)C(=O)NCC(F)(F)F)nc1
• InChI: InChI=1S/C33H39F4N7O3/c1-17(2)44-26(11-12-40-44)31(46)43-29(28(20-6-7-20)21-8-9-21)32(47)42-25-14-24(41-27-10-5-18(3)15-38-27)22(13-23(25)34)19(4)30(45)39-16-33(35,36)37/h5,10-15,17,19-21,28-29H,6-9,16H2,1-4H3,(H,38,41)(H,39,45)(H,42,47)(H,43,46)/t19?,29-/m0/s1
• InChIKey: KYSMETWBDKBODW-NEFVBLPJSA-N
• XLogP: 6.01
• TPSA: 130.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470706) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1ccc(Nc2cc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)c(F)cc2C(C)C(=O)NCC(F)(F)F)nc1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is KYSMETWBDKBODW-NEFVBLPJSA-N. The full InChI is InChI=1S/C33H39F4N7O3/c1-17(2)44-26(11-12-40-44)31(46)43-29(28(20-6-7-20)21-8-9-21)32(47)42-25-14-24(41-27-10-5-18(3)15-38-27)22(13-23(25)34)19(4)30(45)39-16-33(35,36)37/h5,10-15,17,19-21,28-29H,6-9,16H2,1-4H3,(H,38,41)(H,39,45)(H,42,47)(H,43,46)/t19?,29-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 657.71 g/mol, XLogP of 6.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-[(5-methyl-2-pyridinyl)amino]-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).