1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol

C26H33FN6O3 — CID 153284201

About 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol

1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol (PubChem CID 153284201) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol
• PubChem CID: 153284201
• Molecular Formula: C26H33FN6O3
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.26
• IUPAC Name: 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol
• SMILES: COc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(CC(C)O)C[C@H]4F)cc32)n1
• InChI: InChI=1S/C26H33FN6O3/c1-15-6-17-10-28-33(23(17)8-21(15)20-4-5-31(11-16(2)34)13-22(20)27)25-9-24(29-26(30-25)35-3)32-12-19-7-18(32)14-36-19/h6,8-10,16,18-20,22,34H,4-5,7,11-14H2,1-3H3/t16?,18-,19-,20+,22+/m0/s1
• InChIKey: PNPKXNKMZDNLIA-MVGYMQKFSA-N
• XLogP: 2.62
• TPSA: 88.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol?

The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol (CID 153284201) is 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol is COc1nc(N2C[C@@H]3C[C@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(CC(C)O)C[C@H]4F)cc32)n1.

What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol?

The InChIKey is PNPKXNKMZDNLIA-MVGYMQKFSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-15-6-17-10-28-33(23(17)8-21(15)20-4-5-31(11-16(2)34)13-22(20)27)25-9-24(29-26(30-25)35-3)32-12-19-7-18(32)14-36-19/h6,8-10,16,18-20,22,34H,4-5,7,11-14H2,1-3H3/t16?,18-,19-,20+,22+/m0/s1.

What are the key properties of 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol?

1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 496.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 153284201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).