N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide

C27H29F5N4O2 — CID 164614331

IUPACN-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)CN3CC(CF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H29F5N4O2/c1-15-6-19-18-4-2-3-5-22(18)34-25(19)26(36(15)13-27(31,32)14-37)24-20(29)7-17(8-21(24)30)33-23(38)12-35-10-16(9-28)11-35/h2-5,7-8,15-16,26,34,37H,6,9-14H2,1H3,(H,33,38)/t15-,26-/m1/s1
InChIKeyTXVCQLXSONGYHE-PVPMGCCUSA-N
MW536.55 g/mol
LogP4.25
Rot. Bonds8

About N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide

N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide (PubChem CID 164614331) has the molecular formula C27H29F5N4O2 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide
PubChem CID164614331
Molecular FormulaC27H29F5N4O2
Molecular Weight536.55 g/mol
Exact Mass536.22
IUPAC NameN-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)CN3CC(CF)C3)cc2F)N1CC(F)(F)CO
InChIInChI=1S/C27H29F5N4O2/c1-15-6-19-18-4-2-3-5-22(18)34-25(19)26(36(15)13-27(31,32)14-37)24-20(29)7-17(8-21(24)30)33-23(38)12-35-10-16(9-28)11-35/h2-5,7-8,15-16,26,34,37H,6,9-14H2,1H3,(H,33,38)/t15-,26-/m1/s1
InChIKeyTXVCQLXSONGYHE-PVPMGCCUSA-N
XLogP4.25
TPSA71.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide?
The IUPAC name of N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide (CID 164614331) is N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide.
What is the SMILES notation for N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide?
The canonical SMILES for N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC(=O)CN3CC(CF)C3)cc2F)N1CC(F)(F)CO.
What is the InChIKey of N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide?
The InChIKey is TXVCQLXSONGYHE-PVPMGCCUSA-N. The full InChI is InChI=1S/C27H29F5N4O2/c1-15-6-19-18-4-2-3-5-22(18)34-25(19)26(36(15)13-27(31,32)14-37)24-20(29)7-17(8-21(24)30)33-23(38)12-35-10-16(9-28)11-35/h2-5,7-8,15-16,26,34,37H,6,9-14H2,1H3,(H,33,38)/t15-,26-/m1/s1.
What are the key properties of N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide?
N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide has a molecular weight of 536.55 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-2-[3-(fluoromethyl)azetidin-1-yl]acetamide is sourced from PubChem (CID 164614331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).