3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine

C24H29F4N5O — CID 135277052

IUPAC3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine
SMILESCc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N5O/c1-15-12-18-17-6-3-4-7-19(17)32-21(18)22(33(15)13-24(26,27)28)20-16(2)23(31-14-30-20)34-11-10-29-9-5-8-25/h3-4,6-7,14-15,22,29,32H,5,8-13H2,1-2H3/t15-,22-/m1/s1
InChIKeyIELFPOQNITXXKS-IVZQSRNASA-N
MW479.52 g/mol
LogP4.49
Rot. Bonds9

About 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine

3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine (PubChem CID 135277052) has the molecular formula C24H29F4N5O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine
PubChem CID135277052
Molecular FormulaC24H29F4N5O
Molecular Weight479.52 g/mol
Exact Mass479.23
IUPAC Name3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine
SMILESCc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C24H29F4N5O/c1-15-12-18-17-6-3-4-7-19(17)32-21(18)22(33(15)13-24(26,27)28)20-16(2)23(31-14-30-20)34-11-10-29-9-5-8-25/h3-4,6-7,14-15,22,29,32H,5,8-13H2,1-2H3/t15-,22-/m1/s1
InChIKeyIELFPOQNITXXKS-IVZQSRNASA-N
XLogP4.49
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
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 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine (CID 135277052) is 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine is Cc1c(OCCNCCCF)ncnc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine?
The InChIKey is IELFPOQNITXXKS-IVZQSRNASA-N. The full InChI is InChI=1S/C24H29F4N5O/c1-15-12-18-17-6-3-4-7-19(17)32-21(18)22(33(15)13-24(26,27)28)20-16(2)23(31-14-30-20)34-11-10-29-9-5-8-25/h3-4,6-7,14-15,22,29,32H,5,8-13H2,1-2H3/t15-,22-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine?
3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine has a molecular weight of 479.52 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[5-methyl-6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-4-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 135277052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).