N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C25H21F2N9O2S — CID 137292897

About N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137292897) has the molecular formula C25H21F2N9O2S and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 137292897
• Molecular Formula: C25H21F2N9O2S
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.15
• IUPAC Name: N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
• SMILES: C=c1[nH]nc(-c2nc3c(-c4cc(F)cc(CNS(C)(=O)=O)c4)cncc3[nH]2)/c1=C(F)/C(=N/C)c1cncnc1
• InChI: InChI=1S/C25H21F2N9O2S/c1-13-20(21(27)22(28-2)16-8-30-12-31-9-16)24(36-35-13)25-33-19-11-29-10-18(23(19)34-25)15-4-14(5-17(26)6-15)7-32-39(3,37)38/h4-6,8-12,32,35H,1,7H2,2-3H3,(H,33,34)/b21-20-,28-22+
• InChIKey: ONUIPHGSQKRPCT-FDAUUGDUSA-N
• XLogP: 1.60
• TPSA: 154.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 137292897) is N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide is C=c1[nH]nc(-c2nc3c(-c4cc(F)cc(CNS(C)(=O)=O)c4)cncc3[nH]2)/c1=C(F)/C(=N/C)c1cncnc1.

What is the InChIKey of N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is ONUIPHGSQKRPCT-FDAUUGDUSA-N. The full InChI is InChI=1S/C25H21F2N9O2S/c1-13-20(21(27)22(28-2)16-8-30-12-31-9-16)24(36-35-13)25-33-19-11-29-10-18(23(19)34-25)15-4-14(5-17(26)6-15)7-32-39(3,37)38/h4-6,8-12,32,35H,1,7H2,2-3H3,(H,33,34)/b21-20-,28-22+.

What are the key properties of N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide?

N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 549.57 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-5-[2-[(4Z)-4-(1-fluoro-2-methylimino-2-pyrimidin-5-ylethylidene)-5-methylidene-1H-pyrazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137292897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).