6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide

C44H38F4N12O4S2 — CID 142859303

About 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide

6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 142859303) has the molecular formula C44H38F4N12O4S2 and a molecular weight of 938.99 g/mol. Its IUPAC name is 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 142859303
• Molecular Formula: C44H38F4N12O4S2
• Molecular Weight: 938.99 g/mol
• Exact Mass: 938.25
• IUPAC Name: 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide
• SMILES: CN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)ccc(C4=CC=C(CNC(=O)c5ccc(Nc6nc(N)c(C(=O)c7c(F)cccc7F)s6)nc5)NC4)c3F)s2)nc1
• InChI: InChI=1S/C44H38F4N12O4S2/c1-60-15-3-4-25(60)20-55-42(64)23-9-14-31(53-18-23)57-44-59-40(50)38(66-44)36(62)33-29(47)12-11-26(34(33)48)21-7-10-24(51-16-21)19-54-41(63)22-8-13-30(52-17-22)56-43-58-39(49)37(65-43)35(61)32-27(45)5-2-6-28(32)46/h2,5-14,17-18,25,51H,3-4,15-16,19-20,49-50H2,1H3,(H,54,63)(H,55,64)(H,52,56,58)(H,53,57,59)/t25-/m0/s1
• InChIKey: FJAWVCPSAKHVAS-VWLOTQADSA-N
• XLogP: 6.18
• TPSA: 235.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	938.99
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide (CID 142859303) is 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide is CN1CCC[C@H]1CNC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)ccc(C4=CC=C(CNC(=O)c5ccc(Nc6nc(N)c(C(=O)c7c(F)cccc7F)s6)nc5)NC4)c3F)s2)nc1.

What is the InChIKey of 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?

The InChIKey is FJAWVCPSAKHVAS-VWLOTQADSA-N. The full InChI is InChI=1S/C44H38F4N12O4S2/c1-60-15-3-4-25(60)20-55-42(64)23-9-14-31(53-18-23)57-44-59-40(50)38(66-44)36(62)33-29(47)12-11-26(34(33)48)21-7-10-24(51-16-21)19-54-41(63)22-8-13-30(52-17-22)56-43-58-39(49)37(65-43)35(61)32-27(45)5-2-6-28(32)46/h2,5-14,17-18,25,51H,3-4,15-16,19-20,49-50H2,1H3,(H,54,63)(H,55,64)(H,52,56,58)(H,53,57,59)/t25-/m0/s1.

What are the key properties of 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide?

6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 938.99 g/mol, XLogP of 6.18, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-5-[3-[6-[[[6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carbonyl]amino]methyl]-1,2-dihydropyridin-3-yl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 142859303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).