2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride

C87H94ClF4N15O13 — CID 159511659

About 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride

2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride (PubChem CID 159511659) has the molecular formula C87H94ClF4N15O13 and a molecular weight of 1669.25 g/mol. Its IUPAC name is 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride
• PubChem CID: 159511659
• Molecular Formula: C87H94ClF4N15O13
• Molecular Weight: 1669.25 g/mol
• Exact Mass: 1667.68
• IUPAC Name: 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC2CCCC=C2F)c2ccc(OCc3ncccn3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC2CCCCC2(F)F)c2ccc(OCc3ncccn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(OCc3ncccn3)cc12.Cl.O=C(CC1CCCC=C1F)[C@@H]1C[C@H]2C[C@H]2N1
• InChI: InChI=1S/C29H31F2N5O4.C29H30FN5O4.C16H14N4O4.C13H18FNO.ClH/c1-17(37)28-21-14-20(40-16-26-32-9-4-10-33-26)6-7-22(21)35(34-28)15-27(39)36-23-11-18(23)12-24(36)25(38)13-19-5-2-3-8-29(19,30)31;1-17(36)29-21-14-20(39-16-27-31-9-4-10-32-27)7-8-23(21)34(33-29)15-28(38)35-24-11-19(24)12-25(35)26(37)13-18-5-2-3-6-22(18)30;1-10(21)16-12-7-11(24-9-14-17-5-2-6-18-14)3-4-13(12)20(19-16)8-15(22)23;14-10-4-2-1-3-8(10)7-13(16)12-6-9-5-11(9)15-12;/h4,6-7,9-10,14,18-19,23-24H,2-3,5,8,11-13,15-16H2,1H3;4,6-10,14,18-19,24-25H,2-3,5,11-13,15-16H2,1H3;2-7H,8-9H2,1H3,(H,22,23);4,8-9,11-12,15H,1-3,5-7H2;1H/t18-,19?,23-,24+;18?,19-,24-,25+;;8?,9-,11-,12+;/m11.1./s1
• InChIKey: BZVFZNWTHYXWBI-IFUOFIDOSA-N
• XLogP: 13.06
• TPSA: 350.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.25
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride (CID 159511659) is 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC2CCCC=C2F)c2ccc(OCc3ncccn3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)CC2CCCCC2(F)F)c2ccc(OCc3ncccn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(OCc3ncccn3)cc12.Cl.O=C(CC1CCCC=C1F)[C@@H]1C[C@H]2C[C@H]2N1.

What is the InChIKey of 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride?

The InChIKey is BZVFZNWTHYXWBI-IFUOFIDOSA-N. The full InChI is InChI=1S/C29H31F2N5O4.C29H30FN5O4.C16H14N4O4.C13H18FNO.ClH/c1-17(37)28-21-14-20(40-16-26-32-9-4-10-33-26)6-7-22(21)35(34-28)15-27(39)36-23-11-18(23)12-24(36)25(38)13-19-5-2-3-8-29(19,30)31;1-17(36)29-21-14-20(39-16-27-31-9-4-10-32-27)7-8-23(21)34(33-29)15-28(38)35-24-11-19(24)12-25(35)26(37)13-18-5-2-3-6-22(18)30;1-10(21)16-12-7-11(24-9-14-17-5-2-6-18-14)3-4-13(12)20(19-16)8-15(22)23;14-10-4-2-1-3-8(10)7-13(16)12-6-9-5-11(9)15-12;/h4,6-7,9-10,14,18-19,23-24H,2-3,5,8,11-13,15-16H2,1H3;4,6-10,14,18-19,24-25H,2-3,5,11-13,15-16H2,1H3;2-7H,8-9H2,1H3,(H,22,23);4,8-9,11-12,15H,1-3,5-7H2;1H/t18-,19?,23-,24+;18?,19-,24-,25+;;8?,9-,11-,12+;/m11.1./s1.

What are the key properties of 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride?

2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride has a molecular weight of 1669.25 g/mol, XLogP of 13.06, 27 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetic acid;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2-difluorocyclohexyl)ethanone;1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(2-fluorocyclohex-2-en-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 159511659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).