1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine

C29H35FN4 — CID 165006297

IUPAC1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(N3CC(NCCCF)C3)cn2)N1C12CC(C1)C2
InChIInChI=1S/C29H35FN4/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)28(34(19)29-13-20(14-29)15-29)27-8-7-23(16-32-27)33-17-22(18-33)31-10-4-9-30/h2-3,5-8,16,19-20,22,28,31H,4,9-15,17-18H2,1H3/t19-,20?,28+,29?/m1/s1
InChIKeyPTDFLYOFLIJERF-SSPOUZMTSA-N
MW458.63 g/mol
LogP4.92
Rot. Bonds7

About 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine

1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine (PubChem CID 165006297) has the molecular formula C29H35FN4 and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

Compound Name1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine
PubChem CID165006297
Molecular FormulaC29H35FN4
Molecular Weight458.63 g/mol
Exact Mass458.28
IUPAC Name1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine
SMILESC[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(N3CC(NCCCF)C3)cn2)N1C12CC(C1)C2
InChIInChI=1S/C29H35FN4/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)28(34(19)29-13-20(14-29)15-29)27-8-7-23(16-32-27)33-17-22(18-33)31-10-4-9-30/h2-3,5-8,16,19-20,22,28,31H,4,9-15,17-18H2,1H3/t19-,20?,28+,29?/m1/s1
InChIKeyPTDFLYOFLIJERF-SSPOUZMTSA-N
XLogP4.92
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine?
The IUPAC name of 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine (CID 165006297) is 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine.
What is the SMILES notation for 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine?
The canonical SMILES for 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(N3CC(NCCCF)C3)cn2)N1C12CC(C1)C2.
What is the InChIKey of 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine?
The InChIKey is PTDFLYOFLIJERF-SSPOUZMTSA-N. The full InChI is InChI=1S/C29H35FN4/c1-19-11-25-24-6-3-2-5-21(24)12-26(25)28(34(19)29-13-20(14-29)15-29)27-8-7-23(16-32-27)33-17-22(18-33)31-10-4-9-30/h2-3,5-8,16,19-20,22,28,31H,4,9-15,17-18H2,1H3/t19-,20?,28+,29?/m1/s1.
What are the key properties of 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine?
1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 458.63 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]-3-pyridinyl]-N-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 165006297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).