N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide

C25H26Cl2F2N4O3 — CID 170580473

About N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide

N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide (PubChem CID 170580473) has the molecular formula C25H26Cl2F2N4O3 and a molecular weight of 539.41 g/mol. Its IUPAC name is N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide
• PubChem CID: 170580473
• Molecular Formula: C25H26Cl2F2N4O3
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.14
• IUPAC Name: N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide
• SMILES: O=C(N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@H]1O)c1cnccn1
• InChI: InChI=1S/C25H26Cl2F2N4O3/c26-14-1-2-15(28)19(20(14)27)21(24-3-5-25(29,12-24)6-4-24)33-22(35)13-9-16(18(34)10-13)32-23(36)17-11-30-7-8-31-17/h1-2,7-8,11,13,16,18,21,34H,3-6,9-10,12H2,(H,32,36)(H,33,35)/t13-,16-,18+,21+,24?,25?/m0/s1
• InChIKey: MCDQOFJMZIWVDR-KJRXOBGLSA-N
• XLogP: 4.32
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide?

The IUPAC name of N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide (CID 170580473) is N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide is O=C(N[C@H]1C[C@H](C(=O)N[C@H](c2c(F)ccc(Cl)c2Cl)C23CCC(F)(CC2)C3)C[C@H]1O)c1cnccn1.

What is the InChIKey of N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide?

The InChIKey is MCDQOFJMZIWVDR-KJRXOBGLSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O3/c26-14-1-2-15(28)19(20(14)27)21(24-3-5-25(29,12-24)6-4-24)33-22(35)13-9-16(18(34)10-13)32-23(36)17-11-30-7-8-31-17/h1-2,7-8,11,13,16,18,21,34H,3-6,9-10,12H2,(H,32,36)(H,33,35)/t13-,16-,18+,21+,24?,25?/m0/s1.

What are the key properties of N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide?

N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide has a molecular weight of 539.41 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,4S)-4-[[(S)-(2,3-dichloro-6-fluorophenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]carbamoyl]-2-hydroxycyclopentyl]pyrazine-2-carboxamide is sourced from PubChem (CID 170580473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).