5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C41H49Cl2FN12O5 — CID 123398471

About 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123398471) has the molecular formula C41H49Cl2FN12O5 and a molecular weight of 879.83 g/mol. Its IUPAC name is 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• PubChem CID: 123398471
• Molecular Formula: C41H49Cl2FN12O5
• Molecular Weight: 879.83 g/mol
• Exact Mass: 878.33
• IUPAC Name: 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1cc(-c2nc(NCC3CCOCC3)cnc2Cl)c(F)cn1)C1CNCC(C2CC(CNc3cncc(-c4cc(NC(=O)C5CNCC5O)ncc4Cl)n3)CCO2)C1
• InChI: InChI=1S/C41H49Cl2FN12O5/c42-29-16-50-34(56-41(59)28-15-46-19-32(28)57)9-26(29)31-18-47-20-36(53-31)49-12-23-3-6-61-33(7-23)24-8-25(14-45-13-24)40(58)55-35-10-27(30(44)17-51-35)38-39(43)52-21-37(54-38)48-11-22-1-4-60-5-2-22/h9-10,16-18,20-25,28,32-33,45-46,57H,1-8,11-15,19H2,(H,48,54)(H,49,53)(H,50,56,59)(H,51,55,58)
• InChIKey: YBYQJJLOZBYLIE-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 222.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.83
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The IUPAC name of 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123398471) is 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

What is the SMILES notation for 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The canonical SMILES for 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2nc(NCC3CCOCC3)cnc2Cl)c(F)cn1)C1CNCC(C2CC(CNc3cncc(-c4cc(NC(=O)C5CNCC5O)ncc4Cl)n3)CCO2)C1.

What is the InChIKey of 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

The InChIKey is YBYQJJLOZBYLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49Cl2FN12O5/c42-29-16-50-34(56-41(59)28-15-46-19-32(28)57)9-26(29)31-18-47-20-36(53-31)49-12-23-3-6-61-33(7-23)24-8-25(14-45-13-24)40(58)55-35-10-27(30(44)17-51-35)38-39(43)52-21-37(54-38)48-11-22-1-4-60-5-2-22/h9-10,16-18,20-25,28,32-33,45-46,57H,1-8,11-15,19H2,(H,48,54)(H,49,53)(H,50,56,59)(H,51,55,58).

What are the key properties of 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?

5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 879.83 g/mol, XLogP of 4.27, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[[6-[5-chloro-2-[(4-hydroxypyrrolidine-3-carbonyl)amino]-4-pyridinyl]pyrazin-2-yl]amino]methyl]oxan-2-yl]-N-[4-[3-chloro-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123398471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).