(3S)-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]-3-methylpyrrolidin-3-ol

C28H32ClF4N5O3 — CID 177158220

About (3S)-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]-3-methylpyrrolidin-3-ol

(3S)-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]-3-methylpyrrolidin-3-ol (PubChem CID 177158220) has the molecular formula C28H32ClF4N5O3 and a molecular weight of 598.04 g/mol. Its IUPAC name is (3S)-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]-3-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-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]-3-methylpyrrolidin-3-ol
• PubChem CID: 177158220
• Molecular Formula: C28H32ClF4N5O3
• Molecular Weight: 598.04 g/mol
• Exact Mass: 597.21
• IUPAC Name: (3S)-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]-3-methylpyrrolidin-3-ol
• SMILES: C[C@]1(O)CCN(c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c2CO[C@H](c2cc(N)cc(Cl)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C28H32ClF4N5O3/c1-26(39)4-6-37(14-26)24-19-13-40-22(18-7-17(34)8-20(29)23(18)28(31,32)33)9-21(19)35-25(36-24)41-15-27-3-2-5-38(27)12-16(10-27)11-30/h7-8,11,22,39H,2-6,9-10,12-15,34H2,1H3/b16-11-/t22-,26-,27-/m0/s1
• InChIKey: WXUIZEBXAGNCKN-FYHOYAIRSA-N
• XLogP: 4.98
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-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]-3-methylpyrrolidin-3-ol?

The IUPAC name of (3S)-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]-3-methylpyrrolidin-3-ol (CID 177158220) is (3S)-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]-3-methylpyrrolidin-3-ol.

What is the SMILES notation for (3S)-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]-3-methylpyrrolidin-3-ol?

The canonical SMILES for (3S)-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]-3-methylpyrrolidin-3-ol is C[C@]1(O)CCN(c2nc(OC[C@@]34CCCN3C/C(=C\F)C4)nc3c2CO[C@H](c2cc(N)cc(Cl)c2C(F)(F)F)C3)C1.

What is the InChIKey of (3S)-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]-3-methylpyrrolidin-3-ol?

The InChIKey is WXUIZEBXAGNCKN-FYHOYAIRSA-N. The full InChI is InChI=1S/C28H32ClF4N5O3/c1-26(39)4-6-37(14-26)24-19-13-40-22(18-7-17(34)8-20(29)23(18)28(31,32)33)9-21(19)35-25(36-24)41-15-27-3-2-5-38(27)12-16(10-27)11-30/h7-8,11,22,39H,2-6,9-10,12-15,34H2,1H3/b16-11-/t22-,26-,27-/m0/s1.

What are the key properties of (3S)-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]-3-methylpyrrolidin-3-ol?

(3S)-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]-3-methylpyrrolidin-3-ol has a molecular weight of 598.04 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 177158220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).