N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide

C25H28ClFN4O4 — CID 163993858

About N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide

N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide (PubChem CID 163993858) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide
• PubChem CID: 163993858
• Molecular Formula: C25H28ClFN4O4
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.18
• IUPAC Name: N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide
• SMILES: CC(F)c1cnc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)cn1
• InChI: InChI=1S/C25H28ClFN4O4/c1-14(27)17-12-29-18(13-28-17)22(33)30-24-4-7-25(8-5-24,9-6-24)31-23(34)21-11-19(32)16-10-15(26)2-3-20(16)35-21/h2-3,10,12-14,19,21,32H,4-9,11H2,1H3,(H,30,33)(H,31,34)/t14?,19-,21-,24?,25?/m1/s1
• InChIKey: QAVBVNKAANNRJR-YEPWVMMZSA-N
• XLogP: 3.74
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide (CID 163993858) is N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide is CC(F)c1cnc(C(=O)NC23CCC(NC(=O)[C@H]4C[C@@H](O)c5cc(Cl)ccc5O4)(CC2)CC3)cn1.

What is the InChIKey of N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide?

The InChIKey is QAVBVNKAANNRJR-YEPWVMMZSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c1-14(27)17-12-29-18(13-28-17)22(33)30-24-4-7-25(8-5-24,9-6-24)31-23(34)21-11-19(32)16-10-15(26)2-3-20(16)35-21/h2-3,10,12-14,19,21,32H,4-9,11H2,1H3,(H,30,33)(H,31,34)/t14?,19-,21-,24?,25?/m1/s1.

What are the key properties of N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide?

N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide has a molecular weight of 502.97 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[2.2.2]octanyl]-5-(1-fluoroethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 163993858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).