2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

C26H33F3N4O2 — CID 135277207

IUPAC2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)ccnc1OCCNCCCF
InChIInChI=1S/C26H33F3N4O2/c1-17-14-21-20-6-3-4-7-22(20)32-23(21)24(33(17)15-26(28,29)16-34)19-8-11-31-25(18(19)2)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,24,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,24-/m1/s1
InChIKeySQVCHASDGKDJNV-MZNJEOGPSA-N
MW490.57 g/mol
LogP4.16
Rot. Bonds11

About 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (PubChem CID 135277207) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
PubChem CID135277207
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
SMILESCc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)ccnc1OCCNCCCF
InChIInChI=1S/C26H33F3N4O2/c1-17-14-21-20-6-3-4-7-22(20)32-23(21)24(33(17)15-26(28,29)16-34)19-8-11-31-25(18(19)2)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,24,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,24-/m1/s1
InChIKeySQVCHASDGKDJNV-MZNJEOGPSA-N
XLogP4.16
TPSA73.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol (CID 135277207) is 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is Cc1c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)CO)ccnc1OCCNCCCF.
What is the InChIKey of 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
The InChIKey is SQVCHASDGKDJNV-MZNJEOGPSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-17-14-21-20-6-3-4-7-22(20)32-23(21)24(33(17)15-26(28,29)16-34)19-8-11-31-25(18(19)2)35-13-12-30-10-5-9-27/h3-4,6-8,11,17,24,30,32,34H,5,9-10,12-16H2,1-2H3/t17-,24-/m1/s1.
What are the key properties of 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol?
2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol has a molecular weight of 490.57 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[(1R,3R)-1-[2-[2-(3-fluoropropylamino)ethoxy]-3-methyl-4-pyridinyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol is sourced from PubChem (CID 135277207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).