N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

C28H29ClFN5O3 — CID 170257179

About N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170257179) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 170257179
• Molecular Formula: C28H29ClFN5O3
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide
• SMILES: Cn1cnc(C2CC3CC(O)(C#Cc4cc(C(C)(C)O)ncn4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H29ClFN5O3/c1-27(2,37)23-11-19(31-14-32-23)6-7-28(38)12-17-8-16(9-18(17)13-28)24-25(35(3)15-33-24)26(36)34-20-4-5-22(30)21(29)10-20/h4-5,10-11,14-18,37-38H,8-9,12-13H2,1-3H3,(H,34,36)
• InChIKey: YMRHHCBBDJFUPT-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide (CID 170257179) is N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is Cn1cnc(C2CC3CC(O)(C#Cc4cc(C(C)(C)O)ncn4)CC3C2)c1C(=O)Nc1ccc(F)c(Cl)c1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is YMRHHCBBDJFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-27(2,37)23-11-19(31-14-32-23)6-7-28(38)12-17-8-16(9-18(17)13-28)24-25(35(3)15-33-24)26(36)34-20-4-5-22(30)21(29)10-20/h4-5,10-11,14-18,37-38H,8-9,12-13H2,1-3H3,(H,34,36).

What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide?

N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 538.02 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-5-[5-hydroxy-5-[2-[6-(2-hydroxypropan-2-yl)pyrimidin-4-yl]ethynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170257179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).