N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine

C59H72F4N18O2 — CID 157306369

About N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine

N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine (PubChem CID 157306369) has the molecular formula C59H72F4N18O2 and a molecular weight of 1141.34 g/mol. Its IUPAC name is N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine.

Molecular Properties

• Compound Name: N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine
• PubChem CID: 157306369
• Molecular Formula: C59H72F4N18O2
• Molecular Weight: 1141.34 g/mol
• Exact Mass: 1140.60
• IUPAC Name: N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine
• SMILES: COCCN1C[C@@H](n2ccc(F)c2)[C@H](NCNc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C1.COCCN1C[C@@H](n2ccc(F)c2)[C@H](NCNc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C1
• InChI: InChI=1S/C30H37F2N9O.C29H35F2N9O/c1-21-27(22-13-33-29(34-14-22)30(32)18-38(2)19-30)37-41(24-7-5-4-6-8-24)28(21)36-20-35-25-16-39(11-12-42-3)17-26(25)40-10-9-23(31)15-40;1-20-26(21-12-33-28(34-13-21)29(31)17-32-18-29)37-40(23-6-4-3-5-7-23)27(20)36-19-35-24-15-38(10-11-41-2)16-25(24)39-9-8-22(30)14-39/h4-10,13-15,25-26,35-36H,11-12,16-20H2,1-3H3;3-9,12-14,24-25,32,35-36H,10-11,15-19H2,1-2H3/t25-,26-;24-,25-/m11/s1
• InChIKey: BCNFVONINBZVCT-HQODPRNOSA-N
• XLogP: 6.10
• TPSA: 185.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.34
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine?

The IUPAC name of N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine (CID 157306369) is N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine.

What is the SMILES notation for N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine?

The canonical SMILES for N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine is COCCN1C[C@@H](n2ccc(F)c2)[C@H](NCNc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C1.COCCN1C[C@@H](n2ccc(F)c2)[C@H](NCNc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C1.

What is the InChIKey of N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine?

The InChIKey is BCNFVONINBZVCT-HQODPRNOSA-N. The full InChI is InChI=1S/C30H37F2N9O.C29H35F2N9O/c1-21-27(22-13-33-29(34-14-22)30(32)18-38(2)19-30)37-41(24-7-5-4-6-8-24)28(21)36-20-35-25-16-39(11-12-42-3)17-26(25)40-10-9-23(31)15-40;1-20-26(21-12-33-28(34-13-21)29(31)17-32-18-29)37-40(23-6-4-3-5-7-23)27(20)36-19-35-24-15-38(10-11-41-2)16-25(24)39-9-8-22(30)14-39/h4-10,13-15,25-26,35-36H,11-12,16-20H2,1-3H3;3-9,12-14,24-25,32,35-36H,10-11,15-19H2,1-2H3/t25-,26-;24-,25-/m11/s1.

What are the key properties of N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine?

N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine has a molecular weight of 1141.34 g/mol, XLogP of 6.10, 22 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine;N'-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-N-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]methanediamine is sourced from PubChem (CID 157306369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).