3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine

C32H40ClF5N8O2 — CID 178025692

About 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine

3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine (PubChem CID 178025692) has the molecular formula C32H40ClF5N8O2 and a molecular weight of 699.17 g/mol. Its IUPAC name is 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• PubChem CID: 178025692
• Molecular Formula: C32H40ClF5N8O2
• Molecular Weight: 699.17 g/mol
• Exact Mass: 698.29
• IUPAC Name: 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine
• SMILES: CN(C)CC(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2c(C(F)(F)F)ccc(N)c2F)C3)C1
• InChI: InChI=1S/C32H40ClF5N8O2/c1-44(2)14-22(40)27(33)24-15-45(9-4-8-41-24)29-19-16-47-25(26-20(32(36,37)38)5-6-21(39)28(26)35)11-23(19)42-30(43-29)48-17-31-7-3-10-46(31)13-18(34)12-31/h5-6,18,25H,3-4,7-17,39-40H2,1-2H3/t18-,25+,31+/m1/s1
• InChIKey: WLIXMHLDRSNGDI-JTXUTKQDSA-N
• XLogP: 4.61
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.17
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The IUPAC name of 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine (CID 178025692) is 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine.

What is the SMILES notation for 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The canonical SMILES for 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine is CN(C)CC(N)=C(Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@H](c2c(C(F)(F)F)ccc(N)c2F)C3)C1.

What is the InChIKey of 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

The InChIKey is WLIXMHLDRSNGDI-JTXUTKQDSA-N. The full InChI is InChI=1S/C32H40ClF5N8O2/c1-44(2)14-22(40)27(33)24-15-45(9-4-8-41-24)29-19-16-47-25(26-20(32(36,37)38)5-6-21(39)28(26)35)11-23(19)42-30(43-29)48-17-31-7-3-10-46(31)13-18(34)12-31/h5-6,18,25H,3-4,7-17,39-40H2,1-2H3/t18-,25+,31+/m1/s1.

What are the key properties of 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine?

3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine has a molecular weight of 699.17 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(7S)-7-[3-amino-2-fluoro-6-(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-chloro-1-N,1-N-dimethylprop-2-ene-1,2-diamine is sourced from PubChem (CID 178025692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).