(3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol

C31H38ClF4N5O4 — CID 177158279

About (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol

(3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol (PubChem CID 177158279) has the molecular formula C31H38ClF4N5O4 and a molecular weight of 656.12 g/mol. Its IUPAC name is (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol
• PubChem CID: 177158279
• Molecular Formula: C31H38ClF4N5O4
• Molecular Weight: 656.12 g/mol
• Exact Mass: 655.25
• IUPAC Name: (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol
• SMILES: COC[C@H]1CN(c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c2CO[C@H](c2cc(N)cc(Cl)c2C(F)(F)F)C3)C[C@](C)(O)C1
• InChI: InChI=1S/C31H38ClF4N5O4/c1-29(42)9-19(14-43-2)12-40(16-29)27-22-15-44-25(21-6-20(37)7-23(32)26(21)31(34,35)36)8-24(22)38-28(39-27)45-17-30-4-3-5-41(30)13-18(10-30)11-33/h6-7,11,19,25,42H,3-5,8-10,12-17,37H2,1-2H3/b18-11-/t19-,25+,29-,30+/m1/s1
• InChIKey: YBGZODSHDDZXLF-OLHRQIKMSA-N
• XLogP: 5.24
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.12
LogP ≤ 5	5.24
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 (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol?

The IUPAC name of (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol (CID 177158279) is (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol?

The canonical SMILES for (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol is COC[C@H]1CN(c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c2CO[C@H](c2cc(N)cc(Cl)c2C(F)(F)F)C3)C[C@](C)(O)C1.

What is the InChIKey of (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol?

The InChIKey is YBGZODSHDDZXLF-OLHRQIKMSA-N. The full InChI is InChI=1S/C31H38ClF4N5O4/c1-29(42)9-19(14-43-2)12-40(16-29)27-22-15-44-25(21-6-20(37)7-23(32)26(21)31(34,35)36)8-24(22)38-28(39-27)45-17-30-4-3-5-41(30)13-18(10-30)11-33/h6-7,11,19,25,42H,3-5,8-10,12-17,37H2,1-2H3/b18-11-/t19-,25+,29-,30+/m1/s1.

What are the key properties of (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol?

(3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol has a molecular weight of 656.12 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-1-[(7S)-7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-5-(methoxymethyl)-3-methylpiperidin-3-ol is sourced from PubChem (CID 177158279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).