2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile

C30H35F5N6O3 — CID 177158260

About 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile

2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile (PubChem CID 177158260) has the molecular formula C30H35F5N6O3 and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile
• PubChem CID: 177158260
• Molecular Formula: C30H35F5N6O3
• Molecular Weight: 622.64 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile
• SMILES: C[C@@]1(O)C[C@@H](CC#N)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2cc(N)cc(F)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C30H35F5N6O3/c1-28(42)10-17(3-5-36)12-40(15-28)26-21-14-43-24(20-7-19(37)8-22(32)25(20)30(33,34)35)9-23(21)38-27(39-26)44-16-29-4-2-6-41(29)13-18(31)11-29/h7-8,17-18,24,42H,2-4,6,9-16,37H2,1H3/t17-,18-,24+,28-,29+/m1/s1
• InChIKey: JBLRENQATHJLTH-XGBCPNSBSA-N
• XLogP: 4.48
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile?

The IUPAC name of 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile (CID 177158260) is 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile is C[C@@]1(O)C[C@@H](CC#N)CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2cc(N)cc(F)c2C(F)(F)F)C3)C1.

What is the InChIKey of 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile?

The InChIKey is JBLRENQATHJLTH-XGBCPNSBSA-N. The full InChI is InChI=1S/C30H35F5N6O3/c1-28(42)10-17(3-5-36)12-40(15-28)26-21-14-43-24(20-7-19(37)8-22(32)25(20)30(33,34)35)9-23(21)38-27(39-26)44-16-29-4-2-6-41(29)13-18(31)11-29/h7-8,17-18,24,42H,2-4,6,9-16,37H2,1H3/t17-,18-,24+,28-,29+/m1/s1.

What are the key properties of 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile?

2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile has a molecular weight of 622.64 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5R)-1-[(7S)-7-[5-amino-3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-hydroxy-5-methylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 177158260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).