4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide

C26H27FN9O3+ — CID 137094837

About 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide

4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide (PubChem CID 137094837) has the molecular formula C26H27FN9O3+ and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide
• PubChem CID: 137094837
• Molecular Formula: C26H27FN9O3+
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide
• SMILES: C=[N+]1CCC(NC(=O)c2ccc(Nc3c/c(=N\C4CC4)n4ncc(=Cc5[nH]c(=O)[nH]c5O)c4n3)c(F)c2)CC1
• InChI: InChI=1S/C26H26FN9O3/c1-35-8-6-17(7-9-35)30-24(37)14-2-5-19(18(27)10-14)31-21-12-22(29-16-3-4-16)36-23(33-21)15(13-28-36)11-20-25(38)34-26(39)32-20/h2,5,10-13,16-17H,1,3-4,6-9H2,(H4-,28,29,30,31,32,33,34,37,38,39)/p+1
• InChIKey: RTZJVOMLXXPZNS-UHFFFAOYSA-O
• XLogP: 0.55
• TPSA: 155.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide?

The IUPAC name of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide (CID 137094837) is 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide.

What is the SMILES notation for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide?

The canonical SMILES for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide is C=[N+]1CCC(NC(=O)c2ccc(Nc3c/c(=N\C4CC4)n4ncc(=Cc5[nH]c(=O)[nH]c5O)c4n3)c(F)c2)CC1.

What is the InChIKey of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide?

The InChIKey is RTZJVOMLXXPZNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26FN9O3/c1-35-8-6-17(7-9-35)30-24(37)14-2-5-19(18(27)10-14)31-21-12-22(29-16-3-4-16)36-23(33-21)15(13-28-36)11-20-25(38)34-26(39)32-20/h2,5,10-13,16-17H,1,3-4,6-9H2,(H4-,28,29,30,31,32,33,34,37,38,39)/p+1.

What are the key properties of 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide?

4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide has a molecular weight of 532.56 g/mol, XLogP of 0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluoro-N-(1-methylidenepiperidin-1-ium-4-yl)benzamide is sourced from PubChem (CID 137094837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).