1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide

C27H29F2N7O3 — CID 170086734

About 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide

1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide (PubChem CID 170086734) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide
• PubChem CID: 170086734
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide
• SMILES: CC(C)n1ncc2c(N3CC[C@@H](NCCO)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21
• InChI: InChI=1S/C27H29F2N7O3/c1-16(2)35-23-8-6-21(25(18(23)14-31-35)34-12-10-17(15-34)30-11-13-37)32-27(39)22-7-9-24(38)36(33-22)26-19(28)4-3-5-20(26)29/h3-9,14,16-17,30,37H,10-13,15H2,1-2H3,(H,32,39)/t17-/m1/s1
• InChIKey: XEHRDROPRNADNE-QGZVFWFLSA-N
• XLogP: 2.85
• TPSA: 117.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide?

The IUPAC name of 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide (CID 170086734) is 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide?

The canonical SMILES for 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide is CC(C)n1ncc2c(N3CC[C@@H](NCCO)C3)c(NC(=O)c3ccc(=O)n(-c4c(F)cccc4F)n3)ccc21.

What is the InChIKey of 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide?

The InChIKey is XEHRDROPRNADNE-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-16(2)35-23-8-6-21(25(18(23)14-31-35)34-12-10-17(15-34)30-11-13-37)32-27(39)22-7-9-24(38)36(33-22)26-19(28)4-3-5-20(26)29/h3-9,14,16-17,30,37H,10-13,15H2,1-2H3,(H,32,39)/t17-/m1/s1.

What are the key properties of 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide?

1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-N-[4-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]-1-propan-2-ylindazol-5-yl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 170086734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).