(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone

C29H40FN5O2 — CID 110075207

IUPAC(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone
SMILESCCN1CCC(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)CC1
InChIInChI=1S/C29H40FN5O2/c1-4-32-16-10-24(11-17-32)28(36)34-19-18-33(22(2)3)14-5-15-35(29(37)23-8-12-31-13-9-23)27-7-6-26(30)20-25(27)21-34/h6-9,12-13,20,22,24H,4-5,10-11,14-19,21H2,1-3H3
InChIKeyNJCPDQCSUPDYCZ-UHFFFAOYSA-N
MW509.67 g/mol
LogP4.04
Rot. Bonds4

About (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone

(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone (PubChem CID 110075207) has the molecular formula C29H40FN5O2 and a molecular weight of 509.67 g/mol. Its IUPAC name is (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone.

Molecular Properties

Compound Name(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone
PubChem CID110075207
Molecular FormulaC29H40FN5O2
Molecular Weight509.67 g/mol
Exact Mass509.32
IUPAC Name(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone
SMILESCCN1CCC(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)CC1
InChIInChI=1S/C29H40FN5O2/c1-4-32-16-10-24(11-17-32)28(36)34-19-18-33(22(2)3)14-5-15-35(29(37)23-8-12-31-13-9-23)27-7-6-26(30)20-25(27)21-34/h6-9,12-13,20,22,24H,4-5,10-11,14-19,21H2,1-3H3
InChIKeyNJCPDQCSUPDYCZ-UHFFFAOYSA-N
XLogP4.04
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone?
The IUPAC name of (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone (CID 110075207) is (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone.
What is the SMILES notation for (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone?
The canonical SMILES for (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone is CCN1CCC(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)CC1.
What is the InChIKey of (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone?
The InChIKey is NJCPDQCSUPDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O2/c1-4-32-16-10-24(11-17-32)28(36)34-19-18-33(22(2)3)14-5-15-35(29(37)23-8-12-31-13-9-23)27-7-6-26(30)20-25(27)21-34/h6-9,12-13,20,22,24H,4-5,10-11,14-19,21H2,1-3H3.
What are the key properties of (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone?
(1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone has a molecular weight of 509.67 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-4-yl)-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]methanone is sourced from PubChem (CID 110075207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).