6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen

C27H38F2N8O2 — CID 170634783

About 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen

6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 170634783) has the molecular formula C27H38F2N8O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 170634783
• Molecular Formula: C27H38F2N8O2
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.31
• IUPAC Name: 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen
• SMILES: C=Cc1cc(C(=O)Nc2cc(NC(=O)CN3CCC[C@@H]3C)cnc2C)cnc1NCc1cnn(C)c1C(F)F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H32F2N8O2.3H2/c1-5-18-9-19(11-31-26(18)32-12-20-13-33-36(4)24(20)25(28)29)27(39)35-22-10-21(14-30-17(22)3)34-23(38)15-37-8-6-7-16(37)2;;;/h5,9-11,13-14,16,25H,1,6-8,12,15H2,2-4H3,(H,31,32)(H,34,38)(H,35,39);3*1H/t16-;;;/m0.../s1
• InChIKey: NMGRBGFKTKBTBY-OKUPDQQSSA-N
• XLogP: 5.12
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen (CID 170634783) is 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen is C=Cc1cc(C(=O)Nc2cc(NC(=O)CN3CCC[C@@H]3C)cnc2C)cnc1NCc1cnn(C)c1C(F)F.[H][H].[H][H].[H][H].

What is the InChIKey of 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is NMGRBGFKTKBTBY-OKUPDQQSSA-N. The full InChI is InChI=1S/C27H32F2N8O2.3H2/c1-5-18-9-19(11-31-26(18)32-12-20-13-33-36(4)24(20)25(28)29)27(39)35-22-10-21(14-30-17(22)3)34-23(38)15-37-8-6-7-16(37)2;;;/h5,9-11,13-14,16,25H,1,6-8,12,15H2,2-4H3,(H,31,32)(H,34,38)(H,35,39);3*1H/t16-;;;/m0.../s1.

What are the key properties of 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen?

6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 544.65 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]-5-ethenyl-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 170634783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).