3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol

C28H34F5N3O2 — CID 146603002

IUPAC3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol
SMILESC=C/C=C\c1c(C)[nH]c2c1[C@H](c1c(F)cc(OCCN3CC(CF)C3)cc1F)N(CC(F)(F)CO)[C@@H](C)C2
InChIInChI=1S/C28H34F5N3O2/c1-4-5-6-21-18(3)34-24-9-17(2)36(15-28(32,33)16-37)27(25(21)24)26-22(30)10-20(11-23(26)31)38-8-7-35-13-19(12-29)14-35/h4-6,10-11,17,19,27,34,37H,1,7-9,12-16H2,2-3H3/b6-5-/t17-,27+/m0/s1
InChIKeyUQLQFUFVPXQJMH-FDRCBFGLSA-N
MW539.59 g/mol
LogP5.04
Rot. Bonds11

About 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol

3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol (PubChem CID 146603002) has the molecular formula C28H34F5N3O2 and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol
PubChem CID146603002
Molecular FormulaC28H34F5N3O2
Molecular Weight539.59 g/mol
Exact Mass539.26
IUPAC Name3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol
SMILESC=C/C=C\c1c(C)[nH]c2c1[C@H](c1c(F)cc(OCCN3CC(CF)C3)cc1F)N(CC(F)(F)CO)[C@@H](C)C2
InChIInChI=1S/C28H34F5N3O2/c1-4-5-6-21-18(3)34-24-9-17(2)36(15-28(32,33)16-37)27(25(21)24)26-22(30)10-20(11-23(26)31)38-8-7-35-13-19(12-29)14-35/h4-6,10-11,17,19,27,34,37H,1,7-9,12-16H2,2-3H3/b6-5-/t17-,27+/m0/s1
InChIKeyUQLQFUFVPXQJMH-FDRCBFGLSA-N
XLogP5.04
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol (CID 146603002) is 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol is C=C/C=C\c1c(C)[nH]c2c1[C@H](c1c(F)cc(OCCN3CC(CF)C3)cc1F)N(CC(F)(F)CO)[C@@H](C)C2.
What is the InChIKey of 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol?
The InChIKey is UQLQFUFVPXQJMH-FDRCBFGLSA-N. The full InChI is InChI=1S/C28H34F5N3O2/c1-4-5-6-21-18(3)34-24-9-17(2)36(15-28(32,33)16-37)27(25(21)24)26-22(30)10-20(11-23(26)31)38-8-7-35-13-19(12-29)14-35/h4-6,10-11,17,19,27,34,37H,1,7-9,12-16H2,2-3H3/b6-5-/t17-,27+/m0/s1.
What are the key properties of 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol?
3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol has a molecular weight of 539.59 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6S)-3-[(1Z)-buta-1,3-dienyl]-4-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2,6-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 146603002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).