6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

C27H29FN8O2P2 — CID 174116215

About 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 174116215) has the molecular formula C27H29FN8O2P2 and a molecular weight of 578.53 g/mol. Its IUPAC name is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 174116215
• Molecular Formula: C27H29FN8O2P2
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.19
• IUPAC Name: 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(Cc4cnc(N5CC[C@@H](C)C5=O)nc4C)c3)n2)c1F
• InChI: InChI=1S/C27H29FN8O2P2/c1-14-4-5-19(26(39)40)22(23(14)28)20-10-29-11-21(34-20)24(37)33-18-9-31-35(13-18)12-17-8-30-27(32-16(17)3)36-7-6-15(2)25(36)38/h4-5,8-11,13,15,26H,6-7,12,39-40H2,1-3H3,(H,33,37)/t15-/m1/s1
• InChIKey: PGSLVGVSVQISRR-OAHLLOKOSA-N
• XLogP: 4.31
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 174116215) is 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1ccc(C(P)P)c(-c2cncc(C(=O)Nc3cnn(Cc4cnc(N5CC[C@@H](C)C5=O)nc4C)c3)n2)c1F.

What is the InChIKey of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is PGSLVGVSVQISRR-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29FN8O2P2/c1-14-4-5-19(26(39)40)22(23(14)28)20-10-29-11-21(34-20)24(37)33-18-9-31-35(13-18)12-17-8-30-27(32-16(17)3)36-7-6-15(2)25(36)38/h4-5,8-11,13,15,26H,6-7,12,39-40H2,1-3H3,(H,33,37)/t15-/m1/s1.

What are the key properties of 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 578.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[bis(phosphanyl)methyl]-2-fluoro-3-methylphenyl]-N-[1-[[4-methyl-2-[(3R)-3-methyl-2-oxopyrrolidin-1-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174116215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).