N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

C27H28F2N6O2 — CID 168988548

About N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide

N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 168988548) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 168988548
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3C(C)(C)C)C1
• InChI: InChI=1S/C27H28F2N6O2/c1-16-12-13-33(15-16)24-17-14-30-35(27(2,3)4)22(17)10-8-20(24)31-26(37)21-9-11-23(36)34(32-21)25-18(28)6-5-7-19(25)29/h5-11,14,16H,12-13,15H2,1-4H3,(H,31,37)/t16-/m0/s1
• InChIKey: YHZTVHKLOJDTEY-INIZCTEOSA-N
• XLogP: 4.71
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide (CID 168988548) is N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is C[C@H]1CCN(c2c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc3c2cnn3C(C)(C)C)C1.

What is the InChIKey of N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is YHZTVHKLOJDTEY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-16-12-13-33(15-16)24-17-14-30-35(27(2,3)4)22(17)10-8-20(24)31-26(37)21-9-11-23(36)34(32-21)25-18(28)6-5-7-19(25)29/h5-11,14,16H,12-13,15H2,1-4H3,(H,31,37)/t16-/m0/s1.

What are the key properties of N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-tert-butyl-4-[(3S)-3-methylpyrrolidin-1-yl]indazol-5-yl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 168988548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).