N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine

C37H24ClF2N9 — CID 123373912

About N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine

N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine (PubChem CID 123373912) has the molecular formula C37H24ClF2N9 and a molecular weight of 668.11 g/mol. Its IUPAC name is N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine
• PubChem CID: 123373912
• Molecular Formula: C37H24ClF2N9
• Molecular Weight: 668.11 g/mol
• Exact Mass: 667.18
• IUPAC Name: N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine
• SMILES: [H]/N=C(/c1cncc(-n2nc(-c3ccc(-n4ncc5c(C)cccc54)cn3)c3cc(F)cc(F)c32)c1)c1cccc(Cl)c1Nc1cccnc1
• InChI: InChI=1S/C37H24ClF2N9/c1-21-5-2-9-33-29(21)20-45-48(33)25-10-11-32(44-19-25)36-28-14-23(39)15-31(40)37(28)49(47-36)26-13-22(16-43-18-26)34(41)27-7-3-8-30(38)35(27)46-24-6-4-12-42-17-24/h2-20,41,46H,1H3/b41-34-
• InChIKey: JBWAXVKIXKNVEE-HSRGEJEPSA-N
• XLogP: 8.62
• TPSA: 110.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.11
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine?

The IUPAC name of N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine (CID 123373912) is N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine.

What is the SMILES notation for N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine?

The canonical SMILES for N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine is [H]/N=C(/c1cncc(-n2nc(-c3ccc(-n4ncc5c(C)cccc54)cn3)c3cc(F)cc(F)c32)c1)c1cccc(Cl)c1Nc1cccnc1.

What is the InChIKey of N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine?

The InChIKey is JBWAXVKIXKNVEE-HSRGEJEPSA-N. The full InChI is InChI=1S/C37H24ClF2N9/c1-21-5-2-9-33-29(21)20-45-48(33)25-10-11-32(44-19-25)36-28-14-23(39)15-31(40)37(28)49(47-36)26-13-22(16-43-18-26)34(41)27-7-3-8-30(38)35(27)46-24-6-4-12-42-17-24/h2-20,41,46H,1H3/b41-34-.

What are the key properties of N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine?

N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine has a molecular weight of 668.11 g/mol, XLogP of 8.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-[5-[5,7-difluoro-3-[5-(4-methylindazol-1-yl)-2-pyridinyl]indazol-1-yl]pyridine-3-carboximidoyl]phenyl]pyridin-3-amine is sourced from PubChem (CID 123373912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).