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

C27H32F2N8O2 — CID 170634784

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

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 (PubChem CID 170634784) has the molecular formula C27H32F2N8O2 and a molecular weight of 538.60 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 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
• PubChem CID: 170634784
• Molecular Formula: C27H32F2N8O2
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.26
• 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
• SMILES: C=Cc1cc(C(=O)Nc2cc(NC(=O)CN3CCC[C@@H]3C)cnc2C)cnc1NCc1cnn(C)c1C(F)F
• InChI: InChI=1S/C27H32F2N8O2/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)/t16-/m0/s1
• InChIKey: BKKHDNOGUOHPOK-INIZCTEOSA-N
• XLogP: 4.39
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.39
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?

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 (CID 170634784) 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.

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?

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 is C=Cc1cc(C(=O)Nc2cc(NC(=O)CN3CCC[C@@H]3C)cnc2C)cnc1NCc1cnn(C)c1C(F)F.

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?

The InChIKey is BKKHDNOGUOHPOK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32F2N8O2/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)/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?

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 has a molecular weight of 538.60 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 170634784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).