(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol

C23H24FN7O — CID 58300028

IUPAC(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C23H24FN7O/c24-21-20-17(7-9-25-21)18-12-27-23(29-22(18)31(20)14-3-1-2-4-14)28-19-6-5-15(11-26-19)30-10-8-16(32)13-30/h5-7,9,11-12,14,16,32H,1-4,8,10,13H2,(H,26,27,28,29)/t16-/m0/s1
InChIKeyCFZGMAQTSTWGSI-INIZCTEOSA-N
MW433.49 g/mol
LogP3.94
Rot. Bonds4

About (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol

(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 58300028) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
PubChem CID58300028
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C23H24FN7O/c24-21-20-17(7-9-25-21)18-12-27-23(29-22(18)31(20)14-3-1-2-4-14)28-19-6-5-15(11-26-19)30-10-8-16(32)13-30/h5-7,9,11-12,14,16,32H,1-4,8,10,13H2,(H,26,27,28,29)/t16-/m0/s1
InChIKeyCFZGMAQTSTWGSI-INIZCTEOSA-N
XLogP3.94
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol (CID 58300028) is (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol is O[C@H]1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)C1.
What is the InChIKey of (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is CFZGMAQTSTWGSI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24FN7O/c24-21-20-17(7-9-25-21)18-12-27-23(29-22(18)31(20)14-3-1-2-4-14)28-19-6-5-15(11-26-19)30-10-8-16(32)13-30/h5-7,9,11-12,14,16,32H,1-4,8,10,13H2,(H,26,27,28,29)/t16-/m0/s1.
What are the key properties of (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 433.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 58300028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).